Molecule SMILES: c1n[nH]c(=O)n1C=O
Rotational constants A, B, C (GHz): 3.77291, 2.04175, 1.32481
Dipole moment mu (Debye): 1.7037
Isotropic polarizability alpha (Bohr^3): 53.74
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 815.861
Zero-point vibrational energy (Hartree): 0.073794
Internal energy at 0 K (Hartree): -430.775379
Internal energy at 298.15 K (Hartree): -430.768951
Enthalpy at 298.15 K (Hartree): -430.768006
Free energy at 298.15 K (Hartree): -430.806221
Heat capacity at 298.15 K (cal/mol K): 22.732
Atomization energy at 0 K (kcal/mol): -1163.089814027
Atomization energy at 298.15 K (kcal/mol): -1168.832148886
Atomization enthalpy at 298.15 K (kcal/mol): -1174.757088864
Atomization free energy at 298.15 K (kcal/mol): -1087.933688606