Molecule SMILES: O=CC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.24383, 1.83593, 1.52215
Dipole moment mu (Debye): 3.2521
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 831.6701
Zero-point vibrational energy (Hartree): 0.118682
Internal energy at 0 K (Hartree): -362.582966
Internal energy at 298.15 K (Hartree): -362.576388
Enthalpy at 298.15 K (Hartree): -362.575444
Free energy at 298.15 K (Hartree): -362.613625
Heat capacity at 298.15 K (cal/mol K): 25.532
Atomization energy at 0 K (kcal/mol): -1475.8905003471
Atomization energy at 298.15 K (kcal/mol): -1485.0948023591
Atomization enthalpy at 298.15 K (kcal/mol): -1493.392353866
Atomization free energy at 298.15 K (kcal/mol): -1374.749854745