Molecule SMILES: CC1CN1C1CC1CO
Rotational constants A, B, C (GHz): 3.83174, 0.84217, 0.75467
Dipole moment mu (Debye): 1.7049
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1574.185
Zero-point vibrational energy (Hartree): 0.192742
Internal energy at 0 K (Hartree): -404.293981
Internal energy at 298.15 K (Hartree): -404.283956
Enthalpy at 298.15 K (Hartree): -404.283012
Free energy at 298.15 K (Hartree): -404.329705
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -2017.182901292
Atomization energy at 298.15 K (kcal/mol): -2030.4446764981
Atomization enthalpy at 298.15 K (kcal/mol): -2042.892572531
Atomization free energy at 298.15 K (kcal/mol): -1869.980585054