Molecule SMILES: C(=O)c1c(n[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.78625, 1.34, 0.90483
Dipole moment mu (Debye): 1.3411
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1151.3438
Zero-point vibrational energy (Hartree): 0.07816
Internal energy at 0 K (Hartree): -468.814228
Internal energy at 298.15 K (Hartree): -468.806748
Enthalpy at 298.15 K (Hartree): -468.805804
Free energy at 298.15 K (Hartree): -468.847042
Heat capacity at 298.15 K (cal/mol K): 25.526
Atomization energy at 0 K (kcal/mol): -1283.61986022
Atomization energy at 298.15 K (kcal/mol): -1289.5912358641
Atomization enthalpy at 298.15 K (kcal/mol): -1296.1091718471
Atomization free energy at 298.15 K (kcal/mol): -1200.574064142