Molecule SMILES: CN1CC1C(O)C1CC1
Rotational constants A, B, C (GHz): 2.97677, 1.03373, 0.87589
Dipole moment mu (Debye): 1.5159
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1413.6873
Zero-point vibrational energy (Hartree): 0.192681
Internal energy at 0 K (Hartree): -404.29345
Internal energy at 298.15 K (Hartree): -404.283431
Enthalpy at 298.15 K (Hartree): -404.282487
Free energy at 298.15 K (Hartree): -404.328875
Heat capacity at 298.15 K (cal/mol K): 36.928
Atomization energy at 0 K (kcal/mol): -2016.849694013
Atomization energy at 298.15 K (kcal/mol): -2030.1152342731
Atomization enthalpy at 298.15 K (kcal/mol): -2042.563130306
Atomization free energy at 298.15 K (kcal/mol): -1869.459752584