Molecule SMILES: CC1N2CC=CC12C=O
Rotational constants A, B, C (GHz): 2.62299, 1.48095, 1.2359
Dipole moment mu (Debye): 3.2856
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1079.4754
Zero-point vibrational energy (Hartree): 0.147197
Internal energy at 0 K (Hartree): -401.940609
Internal energy at 298.15 K (Hartree): -401.932449
Enthalpy at 298.15 K (Hartree): -401.931505
Free energy at 298.15 K (Hartree): -401.97317
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1796.124030772
Atomization energy at 298.15 K (kcal/mol): -1807.0018992871
Atomization enthalpy at 298.15 K (kcal/mol): -1817.0778113
Atomization free energy at 298.15 K (kcal/mol): -1673.678827111