Molecule SMILES: CCN=C1OCOC1=N
Rotational constants A, B, C (GHz): 3.34686, 1.0534, 0.82518
Dipole moment mu (Debye): 3.5424
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1385.7144
Zero-point vibrational energy (Hartree): 0.135684
Internal energy at 0 K (Hartree): -455.162789
Internal energy at 298.15 K (Hartree): -455.153906
Enthalpy at 298.15 K (Hartree): -455.152962
Free energy at 298.15 K (Hartree): -455.198398
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1650.263956285
Atomization energy at 298.15 K (kcal/mol): -1659.798328031
Atomization enthalpy at 298.15 K (kcal/mol): -1669.281244039
Atomization free energy at 298.15 K (kcal/mol): -1535.852750351