Molecule SMILES: OC1CC2OC(=N)C=C12
Rotational constants A, B, C (GHz): 3.94706, 1.22732, 1.02873
Dipole moment mu (Debye): 4.0784
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1130.9916
Zero-point vibrational energy (Hartree): 0.125177
Internal energy at 0 K (Hartree): -437.868246
Internal energy at 298.15 K (Hartree): -437.86076
Enthalpy at 298.15 K (Hartree): -437.859816
Free energy at 298.15 K (Hartree): -437.900255
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1614.3823641561
Atomization energy at 298.15 K (kcal/mol): -1623.90544074
Atomization enthalpy at 298.15 K (kcal/mol): -1632.795360743
Atomization free energy at 298.15 K (kcal/mol): -1504.7057136271