Molecule SMILES: O=CC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.20943, 1.29121, 1.02923
Dipole moment mu (Debye): 2.7842
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1154.1956
Zero-point vibrational energy (Hartree): 0.149083
Internal energy at 0 K (Hartree): -401.942882
Internal energy at 298.15 K (Hartree): -401.935048
Enthalpy at 298.15 K (Hartree): -401.934104
Free energy at 298.15 K (Hartree): -401.975827
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1797.5503587291
Atomization energy at 298.15 K (kcal/mol): -1808.6327951781
Atomization enthalpy at 298.15 K (kcal/mol): -1818.708707191
Atomization free energy at 298.15 K (kcal/mol): -1675.3461185241