Molecule SMILES: [O-]C(=O)C1=CCC[NH2+]C1
Rotational constants A, B, C (GHz): 3.34668, 1.155, 0.89026
Dipole moment mu (Debye): 15.3507
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1433
Electronic spatial extent r2 (Bohr^2): 1270.6863
Zero-point vibrational energy (Hartree): 0.150586
Internal energy at 0 K (Hartree): -439.06337
Internal energy at 298.15 K (Hartree): -439.055209
Enthalpy at 298.15 K (Hartree): -439.054265
Free energy at 298.15 K (Hartree): -439.096763
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1736.4818103581
Atomization energy at 298.15 K (kcal/mol): -1747.358423855
Atomization enthalpy at 298.15 K (kcal/mol): -1757.434335868
Atomization free energy at 298.15 K (kcal/mol): -1614.302670513