Molecule SMILES: CC12CC1C1N2CC1=O
Rotational constants A, B, C (GHz): 3.80485, 1.346, 1.21804
Dipole moment mu (Debye): 2.4754
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1062.5924
Zero-point vibrational energy (Hartree): 0.146959
Internal energy at 0 K (Hartree): -401.896807
Internal energy at 298.15 K (Hartree): -401.889069
Enthalpy at 298.15 K (Hartree): -401.888125
Free energy at 298.15 K (Hartree): -401.928824
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1768.6378815541
Atomization energy at 298.15 K (kcal/mol): -1779.7805588671
Atomization enthalpy at 298.15 K (kcal/mol): -1789.85647088
Atomization free energy at 298.15 K (kcal/mol): -1645.8513129971