Molecule SMILES: CC1CN1CC1CO1
Rotational constants A, B, C (GHz): 5.07541, 1.06058, 0.98443
Dipole moment mu (Debye): 2.1093
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1230.8049
Zero-point vibrational energy (Hartree): 0.164359
Internal energy at 0 K (Hartree): -365.003957
Internal energy at 298.15 K (Hartree): -364.995467
Enthalpy at 298.15 K (Hartree): -364.994523
Free energy at 298.15 K (Hartree): -365.037661
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1739.380901938
Atomization energy at 298.15 K (kcal/mol): -1750.9396177181
Atomization enthalpy at 298.15 K (kcal/mol): -1761.609153245
Atomization free energy at 298.15 K (kcal/mol): -1613.409097697