Molecule SMILES: CCN1C2CC2(O)C1C
Rotational constants A, B, C (GHz): 2.73357, 1.24071, 1.01112
Dipole moment mu (Debye): 0.7174
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1282.3728
Zero-point vibrational energy (Hartree): 0.192495
Internal energy at 0 K (Hartree): -404.300573
Internal energy at 298.15 K (Hartree): -404.290907
Enthalpy at 298.15 K (Hartree): -404.289962
Free energy at 298.15 K (Hartree): -404.334638
Heat capacity at 298.15 K (cal/mol K): 37.083
Atomization energy at 0 K (kcal/mol): -2021.31944062
Atomization energy at 298.15 K (kcal/mol): -2034.8064915571
Atomization enthalpy at 298.15 K (kcal/mol): -2047.253760081
Atomization free energy at 298.15 K (kcal/mol): -1873.076086951