Molecule SMILES: CCN1CC1C1OC1C
Rotational constants A, B, C (GHz): 4.02106, 0.82721, 0.74165
Dipole moment mu (Debye): 2.1651
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1623.2681
Zero-point vibrational energy (Hartree): 0.192285
Internal energy at 0 K (Hartree): -404.299456
Internal energy at 298.15 K (Hartree): -404.28945
Enthalpy at 298.15 K (Hartree): -404.288506
Free energy at 298.15 K (Hartree): -404.335326
Heat capacity at 298.15 K (cal/mol K): 36.439
Atomization energy at 0 K (kcal/mol): -2020.6185130671
Atomization energy at 298.15 K (kcal/mol): -2033.8922109441
Atomization enthalpy at 298.15 K (kcal/mol): -2046.340106977
Atomization free energy at 298.15 K (kcal/mol): -1873.507813143