Molecule SMILES: CC12NC1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.8854, 1.47428, 1.17367
Dipole moment mu (Debye): 3.5806
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1102.3107
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -401.909014
Internal energy at 298.15 K (Hartree): -401.900569
Enthalpy at 298.15 K (Hartree): -401.899625
Free energy at 298.15 K (Hartree): -401.941916
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1776.2978839171
Atomization energy at 298.15 K (kcal/mol): -1786.9969123671
Atomization enthalpy at 298.15 K (kcal/mol): -1797.07282438
Atomization free energy at 298.15 K (kcal/mol): -1654.066660825