Molecule SMILES: CCN=C1OCC1CO
Rotational constants A, B, C (GHz): 2.22001, 1.18679, 0.84081
Dipole moment mu (Debye): 2.2746
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1421.023
Zero-point vibrational energy (Hartree): 0.170592
Internal energy at 0 K (Hartree): -440.2795
Internal energy at 298.15 K (Hartree): -440.269893
Enthalpy at 298.15 K (Hartree): -440.268948
Free energy at 298.15 K (Hartree): -440.315187
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1871.762710614
Atomization energy at 298.15 K (kcal/mol): -1883.509051585
Atomization enthalpy at 298.15 K (kcal/mol): -1894.770328099
Atomization free energy at 298.15 K (kcal/mol): -1737.652114643