Molecule SMILES: c1c(c(=O)[nH]cn1)C=O
Rotational constants A, B, C (GHz): 3.17665, 1.50039, 1.01906
Dipole moment mu (Debye): 5.046
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1056.3634
Zero-point vibrational energy (Hartree): 0.091154
Internal energy at 0 K (Hartree): -452.819854
Internal energy at 298.15 K (Hartree): -452.812721
Enthalpy at 298.15 K (Hartree): -452.811777
Free energy at 298.15 K (Hartree): -452.851898
Heat capacity at 298.15 K (cal/mol K): 25.91
Atomization energy at 0 K (kcal/mol): -1435.7543971981
Atomization energy at 298.15 K (kcal/mol): -1442.832698718
Atomization enthalpy at 298.15 K (kcal/mol): -1449.943630706
Atomization free energy at 298.15 K (kcal/mol): -1345.8480452231