Molecule SMILES: [NH3+]CCC1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.26962, 1.42086, 0.98506
Dipole moment mu (Debye): 6.6996
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1237.2153
Zero-point vibrational energy (Hartree): 0.17184
Internal energy at 0 K (Hartree): -440.312382
Internal energy at 298.15 K (Hartree): -440.303372
Enthalpy at 298.15 K (Hartree): -440.302427
Free energy at 298.15 K (Hartree): -440.346428
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1892.3964615521
Atomization energy at 298.15 K (kcal/mol): -1904.5174253961
Atomization enthalpy at 298.15 K (kcal/mol): -1915.7787019101
Atomization free energy at 298.15 K (kcal/mol): -1757.2561233121