Molecule SMILES: CCC1C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.27149, 1.27208, 0.99021
Dipole moment mu (Debye): 4.9871
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1278.6718
Zero-point vibrational energy (Hartree): 0.171668
Internal energy at 0 K (Hartree): -440.307795
Internal energy at 298.15 K (Hartree): -440.298646
Enthalpy at 298.15 K (Hartree): -440.297701
Free energy at 298.15 K (Hartree): -440.342418
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1889.5180777691
Atomization energy at 298.15 K (kcal/mol): -1901.5518178621
Atomization enthalpy at 298.15 K (kcal/mol): -1912.813094376
Atomization free energy at 298.15 K (kcal/mol): -1754.739812222