Molecule SMILES: [O-]C(=O)C1CC2CC[NH+]12
Rotational constants A, B, C (GHz): 2.89673, 1.46728, 1.20033
Dipole moment mu (Debye): 10.4429
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1061.1347
Zero-point vibrational energy (Hartree): 0.149513
Internal energy at 0 K (Hartree): -439.045616
Internal energy at 298.15 K (Hartree): -439.037851
Enthalpy at 298.15 K (Hartree): -439.036906
Free energy at 298.15 K (Hartree): -439.078968
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1725.3410155721
Atomization energy at 298.15 K (kcal/mol): -1736.466122633
Atomization enthalpy at 298.15 K (kcal/mol): -1746.541407137
Atomization free energy at 298.15 K (kcal/mol): -1603.136147858