Molecule SMILES: c1c(=O)[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 3.95612, 2.05161, 1.351
Dipole moment mu (Debye): 1.5987
Isotropic polarizability alpha (Bohr^3): 55.13
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 802.2765
Zero-point vibrational energy (Hartree): 0.074976
Internal energy at 0 K (Hartree): -430.783131
Internal energy at 298.15 K (Hartree): -430.777064
Enthalpy at 298.15 K (Hartree): -430.776119
Free energy at 298.15 K (Hartree): -430.813533
Heat capacity at 298.15 K (cal/mol K): 22.447
Atomization energy at 0 K (kcal/mol): -1167.954263795
Atomization energy at 298.15 K (kcal/mol): -1173.923129403
Atomization enthalpy at 298.15 K (kcal/mol): -1179.848069381
Atomization free energy at 298.15 K (kcal/mol): -1092.522034414