Molecule SMILES: CN1CC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.34231, 1.68455, 1.46964
Dipole moment mu (Debye): 2.5138
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 948.1477
Zero-point vibrational energy (Hartree): 0.163615
Internal energy at 0 K (Hartree): -365.002918
Internal energy at 298.15 K (Hartree): -364.994177
Enthalpy at 298.15 K (Hartree): -364.993233
Free energy at 298.15 K (Hartree): -365.036029
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1738.728920087
Atomization energy at 298.15 K (kcal/mol): -1750.130131108
Atomization enthalpy at 298.15 K (kcal/mol): -1760.799666635
Atomization free energy at 298.15 K (kcal/mol): -1612.385003009