Molecule SMILES: Cn1c(=O)[nH]c(n1)C=O
Rotational constants A, B, C (GHz): 3.77298, 1.15142, 0.88716
Dipole moment mu (Debye): 1.3624
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1216.2055
Zero-point vibrational energy (Hartree): 0.101051
Internal energy at 0 K (Hartree): -470.053756
Internal energy at 298.15 K (Hartree): -470.045501
Enthalpy at 298.15 K (Hartree): -470.044557
Free energy at 298.15 K (Hartree): -470.087089
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1433.583216058
Atomization energy at 298.15 K (kcal/mol): -1440.845377715
Atomization enthalpy at 298.15 K (kcal/mol): -1448.549305708
Atomization free energy at 298.15 K (kcal/mol): -1337.492135379