Molecule SMILES: CC1(O)CC1(C)N1CC1
Rotational constants A, B, C (GHz): 2.74956, 1.26228, 1.10555
Dipole moment mu (Debye): 2.7969
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1230.8338
Zero-point vibrational energy (Hartree): 0.191845
Internal energy at 0 K (Hartree): -404.303738
Internal energy at 298.15 K (Hartree): -404.293998
Enthalpy at 298.15 K (Hartree): -404.293053
Free energy at 298.15 K (Hartree): -404.337736
Heat capacity at 298.15 K (cal/mol K): 37.793
Atomization energy at 0 K (kcal/mol): -2023.3055066051
Atomization energy at 298.15 K (kcal/mol): -2036.746121876
Atomization enthalpy at 298.15 K (kcal/mol): -2049.1933904
Atomization free energy at 298.15 K (kcal/mol): -1875.020109833