Molecule SMILES: c1cnoc1C(=O)C=O
Rotational constants A, B, C (GHz): 4.48239, 1.08803, 0.87551
Dipole moment mu (Debye): 3.4079
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.1215
HOMO-LUMO gap (Hartree): 0.144
Electronic spatial extent r2 (Bohr^2): 1191.5739
Zero-point vibrational energy (Hartree): 0.076391
Internal energy at 0 K (Hartree): -472.620175
Internal energy at 298.15 K (Hartree): -472.61262
Enthalpy at 298.15 K (Hartree): -472.611675
Free energy at 298.15 K (Hartree): -472.653507
Heat capacity at 298.15 K (cal/mol K): 25.833
Atomization energy at 0 K (kcal/mol): -1322.7249660821
Atomization energy at 298.15 K (kcal/mol): -1328.64990606
Atomization enthalpy at 298.15 K (kcal/mol): -1335.167214534
Atomization free energy at 298.15 K (kcal/mol): -1240.3644098321