Molecule SMILES: OCCC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.72778, 0.88311, 0.76128
Dipole moment mu (Debye): 3.7438
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1475.5578
Zero-point vibrational energy (Hartree): 0.147973
Internal energy at 0 K (Hartree): -439.10049
Internal energy at 298.15 K (Hartree): -439.091762
Enthalpy at 298.15 K (Hartree): -439.090818
Free energy at 298.15 K (Hartree): -439.134673
Heat capacity at 298.15 K (cal/mol K): 31.981
Atomization energy at 0 K (kcal/mol): -1759.7749444381
Atomization energy at 298.15 K (kcal/mol): -1770.295760332
Atomization enthalpy at 298.15 K (kcal/mol): -1780.371672345
Atomization free energy at 298.15 K (kcal/mol): -1638.0915367031