Molecule SMILES: CCN=COCCOC
Rotational constants A, B, C (GHz): 2.30554, 0.84333, 0.67985
Dipole moment mu (Debye): 3.1612
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1759.8121
Zero-point vibrational energy (Hartree): 0.191417
Internal energy at 0 K (Hartree): -441.466888
Internal energy at 298.15 K (Hartree): -441.45587
Enthalpy at 298.15 K (Hartree): -441.454926
Free energy at 298.15 K (Hartree): -441.504644
Heat capacity at 298.15 K (cal/mol K): 37.923
Atomization energy at 0 K (kcal/mol): -1989.007747192
Atomization energy at 298.15 K (kcal/mol): -2001.645778452
Atomization enthalpy at 298.15 K (kcal/mol): -2014.093674485
Atomization free energy at 298.15 K (kcal/mol): -1842.82450557