Molecule SMILES: Cc1n[nH]c(=O)n1C=O
Rotational constants A, B, C (GHz): 2.34858, 1.82969, 1.03511
Dipole moment mu (Debye): 4.7207
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1066.3484
Zero-point vibrational energy (Hartree): 0.101076
Internal energy at 0 K (Hartree): -470.066708
Internal energy at 298.15 K (Hartree): -470.058589
Enthalpy at 298.15 K (Hartree): -470.057644
Free energy at 298.15 K (Hartree): -470.099573
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1441.710712626
Atomization energy at 298.15 K (kcal/mol): -1449.058215507
Atomization enthalpy at 298.15 K (kcal/mol): -1456.761515991
Atomization free energy at 298.15 K (kcal/mol): -1345.325957735