Molecule SMILES: CCN=C1OCC1O
Rotational constants A, B, C (GHz): 4.11071, 1.22311, 1.03045
Dipole moment mu (Debye): 0.6727
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1169.9227
Zero-point vibrational energy (Hartree): 0.140944
Internal energy at 0 K (Hartree): -400.98742
Internal energy at 298.15 K (Hartree): -400.978623
Enthalpy at 298.15 K (Hartree): -400.977679
Free energy at 298.15 K (Hartree): -401.021969
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1592.670552756
Atomization energy at 298.15 K (kcal/mol): -1602.2588902761
Atomization enthalpy at 298.15 K (kcal/mol): -1611.742433793
Atomization free energy at 298.15 K (kcal/mol): -1480.34393172