Molecule SMILES: c1c(c(=O)[nH]nn1)C=O
Rotational constants A, B, C (GHz): 3.25326, 1.48665, 1.02037
Dipole moment mu (Debye): 2.5694
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.1189
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 1038.6256
Zero-point vibrational energy (Hartree): 0.078152
Internal energy at 0 K (Hartree): -468.809816
Internal energy at 298.15 K (Hartree): -468.802691
Enthalpy at 298.15 K (Hartree): -468.801747
Free energy at 298.15 K (Hartree): -468.841976
Heat capacity at 298.15 K (cal/mol K): 25.401
Atomization energy at 0 K (kcal/mol): -1280.851290512
Atomization energy at 298.15 K (kcal/mol): -1287.045431851
Atomization enthalpy at 298.15 K (kcal/mol): -1293.563367834
Atomization free energy at 298.15 K (kcal/mol): -1197.395103548