Molecule SMILES: O=CC12CC1C1CN21
Rotational constants A, B, C (GHz): 5.09596, 1.69472, 1.52428
Dipole moment mu (Debye): 3.2762
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 834.2338
Zero-point vibrational energy (Hartree): 0.118543
Internal energy at 0 K (Hartree): -362.582853
Internal energy at 298.15 K (Hartree): -362.576241
Enthalpy at 298.15 K (Hartree): -362.575297
Free energy at 298.15 K (Hartree): -362.613484
Heat capacity at 298.15 K (cal/mol K): 25.613
Atomization energy at 0 K (kcal/mol): -1475.8195918301
Atomization energy at 298.15 K (kcal/mol): -1485.002558536
Atomization enthalpy at 298.15 K (kcal/mol): -1493.300110043
Atomization free energy at 298.15 K (kcal/mol): -1374.661375976