Molecule SMILES: CC1(CN1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.98851, 1.87767, 1.58989
Dipole moment mu (Debye): 2.2261
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 911.2664
Zero-point vibrational energy (Hartree): 0.164357
Internal energy at 0 K (Hartree): -365.021028
Internal energy at 298.15 K (Hartree): -365.012584
Enthalpy at 298.15 K (Hartree): -365.01164
Free energy at 298.15 K (Hartree): -365.053406
Heat capacity at 298.15 K (cal/mol K): 32.655
Atomization energy at 0 K (kcal/mol): -1750.093108077
Atomization energy at 298.15 K (kcal/mol): -1761.680689271
Atomization enthalpy at 298.15 K (kcal/mol): -1772.350224798
Atomization free energy at 298.15 K (kcal/mol): -1623.289226902