Molecule SMILES: CC12C3CC1C(C=O)N23
Rotational constants A, B, C (GHz): 2.73967, 1.62344, 1.32012
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1018.8862
Zero-point vibrational energy (Hartree): 0.146983
Internal energy at 0 K (Hartree): -401.893268
Internal energy at 298.15 K (Hartree): -401.885275
Enthalpy at 298.15 K (Hartree): -401.884331
Free energy at 298.15 K (Hartree): -401.926094
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1766.4171272031
Atomization energy at 298.15 K (kcal/mol): -1777.3997897211
Atomization enthalpy at 298.15 K (kcal/mol): -1787.475701734
Atomization free energy at 298.15 K (kcal/mol): -1644.1382134271