Molecule SMILES: c1c(=O)[nH]c(=O)oc1O
Rotational constants A, B, C (GHz): 2.11443, 1.88943, 0.9978
Dipole moment mu (Debye): 2.8177
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1055.7916
Zero-point vibrational energy (Hartree): 0.078546
Internal energy at 0 K (Hartree): -509.860101
Internal energy at 298.15 K (Hartree): -509.852985
Enthalpy at 298.15 K (Hartree): -509.85204
Free energy at 298.15 K (Hartree): -509.891937
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1336.6048376531
Atomization energy at 298.15 K (kcal/mol): -1342.804626573
Atomization enthalpy at 298.15 K (kcal/mol): -1349.321935047
Atomization free energy at 298.15 K (kcal/mol): -1253.0495042671