Molecule SMILES: c1c[nH]c(cc1=O)C=O
Rotational constants A, B, C (GHz): 3.87393, 1.1729, 0.90031
Dipole moment mu (Debye): 3.5452
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1184.9805
Zero-point vibrational energy (Hartree): 0.102825
Internal energy at 0 K (Hartree): -436.758594
Internal energy at 298.15 K (Hartree): -436.751371
Enthalpy at 298.15 K (Hartree): -436.750426
Free energy at 298.15 K (Hartree): -436.7905
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1545.9173672021
Atomization energy at 298.15 K (kcal/mol): -1553.8283731651
Atomization enthalpy at 298.15 K (kcal/mol): -1561.531673649
Atomization free energy at 298.15 K (kcal/mol): -1449.547045018