Molecule SMILES: CCN=C1OC2COC12
Rotational constants A, B, C (GHz): 4.17003, 0.9531, 0.90531
Dipole moment mu (Debye): 2.4142
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1366.3801
Zero-point vibrational energy (Hartree): 0.147231
Internal energy at 0 K (Hartree): -439.046944
Internal energy at 298.15 K (Hartree): -439.038503
Enthalpy at 298.15 K (Hartree): -439.037559
Free energy at 298.15 K (Hartree): -439.081368
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1726.174347524
Atomization energy at 298.15 K (kcal/mol): -1736.875258501
Atomization enthalpy at 298.15 K (kcal/mol): -1746.951170514
Atomization free energy at 298.15 K (kcal/mol): -1604.642169458