Molecule SMILES: OC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 4.2812, 1.9883, 1.85956
Dipole moment mu (Debye): 1.2752
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 773.5918
Zero-point vibrational energy (Hartree): 0.144625
Internal energy at 0 K (Hartree): -363.790474
Internal energy at 298.15 K (Hartree): -363.784295
Enthalpy at 298.15 K (Hartree): -363.783351
Free energy at 298.15 K (Hartree): -363.820249
Heat capacity at 298.15 K (cal/mol K): 25.963
Atomization energy at 0 K (kcal/mol): -1605.7610180051
Atomization energy at 298.15 K (kcal/mol): -1616.9928015961
Atomization enthalpy at 298.15 K (kcal/mol): -1626.476345113
Atomization free energy at 298.15 K (kcal/mol): -1490.6946926751