Molecule SMILES: O=CC12CC3C1CN23
Rotational constants A, B, C (GHz): 4.30745, 1.94464, 1.60324
Dipole moment mu (Debye): 2.9719
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 801.1334
Zero-point vibrational energy (Hartree): 0.118799
Internal energy at 0 K (Hartree): -362.564138
Internal energy at 298.15 K (Hartree): -362.557673
Enthalpy at 298.15 K (Hartree): -362.556729
Free energy at 298.15 K (Hartree): -362.594963
Heat capacity at 298.15 K (cal/mol K): 24.544
Atomization energy at 0 K (kcal/mol): -1464.0757608951
Atomization energy at 298.15 K (kcal/mol): -1473.350971424
Atomization enthalpy at 298.15 K (kcal/mol): -1481.648522931
Atomization free energy at 298.15 K (kcal/mol): -1363.0392817871