Molecule SMILES: CCC1([NH3+])CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.56776, 1.13517, 0.95719
Dipole moment mu (Debye): 14.6887
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.1656
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1359
Electronic spatial extent r2 (Bohr^2): 1311.2308
Zero-point vibrational energy (Hartree): 0.169813
Internal energy at 0 K (Hartree): -440.235519
Internal energy at 298.15 K (Hartree): -440.225634
Enthalpy at 298.15 K (Hartree): -440.22469
Free energy at 298.15 K (Hartree): -440.270465
Heat capacity at 298.15 K (cal/mol K): 36.131
Atomization energy at 0 K (kcal/mol): -1844.1642372851
Atomization energy at 298.15 K (kcal/mol): -1855.7361307541
Atomization enthalpy at 298.15 K (kcal/mol): -1866.9980347771
Atomization free energy at 298.15 K (kcal/mol): -1709.5886571451