Molecule SMILES: CC1CC2(NC12)C=O
Rotational constants A, B, C (GHz): 5.05817, 1.39471, 1.22894
Dipole moment mu (Debye): 2.8554
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1001.9934
Zero-point vibrational energy (Hartree): 0.14171
Internal energy at 0 K (Hartree): -363.834354
Internal energy at 298.15 K (Hartree): -363.8267
Enthalpy at 298.15 K (Hartree): -363.825756
Free energy at 298.15 K (Hartree): -363.866234
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1633.296112925
Atomization energy at 298.15 K (kcal/mol): -1643.6023207411
Atomization enthalpy at 298.15 K (kcal/mol): -1653.085864258
Atomization free energy at 298.15 K (kcal/mol): -1519.5506940401