Molecule SMILES: CCN=C1OC(C)C1O
Rotational constants A, B, C (GHz): 3.00062, 0.95458, 0.85296
Dipole moment mu (Debye): 0.9144
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1472.1965
Zero-point vibrational energy (Hartree): 0.168716
Internal energy at 0 K (Hartree): -440.285019
Internal energy at 298.15 K (Hartree): -440.274732
Enthalpy at 298.15 K (Hartree): -440.273788
Free energy at 298.15 K (Hartree): -440.321455
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1875.225932785
Atomization energy at 298.15 K (kcal/mol): -1886.545567636
Atomization enthalpy at 298.15 K (kcal/mol): -1897.807471659
Atomization free energy at 298.15 K (kcal/mol): -1741.585341055