Molecule SMILES: OC1C2C(N2C=O)C1=O
Rotational constants A, B, C (GHz): 3.9434, 1.07943, 0.89793
Dipole moment mu (Debye): 2.548
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1211.1033
Zero-point vibrational energy (Hartree): 0.098588
Internal energy at 0 K (Hartree): -473.790802
Internal energy at 298.15 K (Hartree): -473.782537
Enthalpy at 298.15 K (Hartree): -473.781592
Free energy at 298.15 K (Hartree): -473.824329
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1429.452324311
Atomization energy at 298.15 K (kcal/mol): -1436.7088383871
Atomization enthalpy at 298.15 K (kcal/mol): -1444.412138871
Atomization free energy at 298.15 K (kcal/mol): -1333.843170544