Molecule SMILES: OCC1OCCN=CO1
Rotational constants A, B, C (GHz): 3.05506, 1.27784, 1.02111
Dipole moment mu (Debye): 1.7378
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1180.119
Zero-point vibrational energy (Hartree): 0.148364
Internal energy at 0 K (Hartree): -476.21515
Internal energy at 298.15 K (Hartree): -476.206718
Enthalpy at 298.15 K (Hartree): -476.205774
Free energy at 298.15 K (Hartree): -476.248662
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1695.0492736151
Atomization energy at 298.15 K (kcal/mol): -1705.755204664
Atomization enthalpy at 298.15 K (kcal/mol): -1715.831116677
Atomization free energy at 298.15 K (kcal/mol): -1572.688783669