Molecule SMILES: CC12CC1CNC2=O
Rotational constants A, B, C (GHz): 2.70026, 2.5979, 1.60279
Dipole moment mu (Debye): 3.6345
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 836.0305
Zero-point vibrational energy (Hartree): 0.143813
Internal energy at 0 K (Hartree): -363.904964
Internal energy at 298.15 K (Hartree): -363.897587
Enthalpy at 298.15 K (Hartree): -363.896643
Free energy at 298.15 K (Hartree): -363.936304
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1677.6045234151
Atomization energy at 298.15 K (kcal/mol): -1688.084551224
Atomization enthalpy at 298.15 K (kcal/mol): -1697.568094741
Atomization free energy at 298.15 K (kcal/mol): -1563.5202496701