Molecule SMILES: OC1COC(=N)C1C=O
Rotational constants A, B, C (GHz): 2.31336, 1.72894, 1.12507
Dipole moment mu (Debye): 2.8332
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1053.6406
Zero-point vibrational energy (Hartree): 0.124564
Internal energy at 0 K (Hartree): -475.046662
Internal energy at 298.15 K (Hartree): -475.03865
Enthalpy at 298.15 K (Hartree): -475.037706
Free energy at 298.15 K (Hartree): -475.07963
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1589.6641571371
Atomization energy at 298.15 K (kcal/mol): -1598.856536478
Atomization enthalpy at 298.15 K (kcal/mol): -1607.746456481
Atomization free energy at 298.15 K (kcal/mol): -1480.333264067