Molecule SMILES: OC1(COC=NC1)C=O
Rotational constants A, B, C (GHz): 3.50906, 1.26544, 1.14959
Dipole moment mu (Debye): 2.4723
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1067.5464
Zero-point vibrational energy (Hartree): 0.124118
Internal energy at 0 K (Hartree): -475.03451
Internal energy at 298.15 K (Hartree): -475.026427
Enthalpy at 298.15 K (Hartree): -475.025483
Free energy at 298.15 K (Hartree): -475.067336
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1582.0386677691
Atomization energy at 298.15 K (kcal/mol): -1591.186493971
Atomization enthalpy at 298.15 K (kcal/mol): -1600.076413974
Atomization free energy at 298.15 K (kcal/mol): -1472.618668421