Molecule SMILES: c1c[nH]c(=O)nc1C=O
Rotational constants A, B, C (GHz): 3.81306, 1.21793, 0.92309
Dipole moment mu (Debye): 4.6715
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1147.6377
Zero-point vibrational energy (Hartree): 0.090831
Internal energy at 0 K (Hartree): -452.818142
Internal energy at 298.15 K (Hartree): -452.810982
Enthalpy at 298.15 K (Hartree): -452.810038
Free energy at 298.15 K (Hartree): -452.850246
Heat capacity at 298.15 K (cal/mol K): 26.166
Atomization energy at 0 K (kcal/mol): -1434.6801017901
Atomization energy at 298.15 K (kcal/mol): -1441.7414605671
Atomization enthalpy at 298.15 K (kcal/mol): -1448.8523925551
Atomization free energy at 298.15 K (kcal/mol): -1344.811400355