Molecule SMILES: CC1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 5.35446, 1.27326, 1.20615
Dipole moment mu (Debye): 2.1187
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1072.5431
Zero-point vibrational energy (Hartree): 0.166063
Internal energy at 0 K (Hartree): -365.022858
Internal energy at 298.15 K (Hartree): -365.014843
Enthalpy at 298.15 K (Hartree): -365.013899
Free energy at 298.15 K (Hartree): -365.055719
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1751.241449547
Atomization energy at 298.15 K (kcal/mol): -1763.098232102
Atomization enthalpy at 298.15 K (kcal/mol): -1773.767767629
Atomization free energy at 298.15 K (kcal/mol): -1624.7406552191