Molecule SMILES: OC1COC(C=O)=NC1
Rotational constants A, B, C (GHz): 4.59369, 1.00384, 0.84836
Dipole moment mu (Debye): 3.5217
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1287.0702
Zero-point vibrational energy (Hartree): 0.124119
Internal energy at 0 K (Hartree): -475.034241
Internal energy at 298.15 K (Hartree): -475.025888
Enthalpy at 298.15 K (Hartree): -475.024944
Free energy at 298.15 K (Hartree): -475.067513
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1581.8698678481
Atomization energy at 298.15 K (kcal/mol): -1590.84826662
Atomization enthalpy at 298.15 K (kcal/mol): -1599.738186623
Atomization free energy at 298.15 K (kcal/mol): -1472.729737514