Molecule SMILES: c1cc(oc(=O)c1)C=O
Rotational constants A, B, C (GHz): 3.02061, 1.40539, 0.95913
Dipole moment mu (Debye): 6.0123
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.1035
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1118.3294
Zero-point vibrational energy (Hartree): 0.089336
Internal energy at 0 K (Hartree): -456.62888
Internal energy at 298.15 K (Hartree): -456.621667
Enthalpy at 298.15 K (Hartree): -456.620723
Free energy at 298.15 K (Hartree): -456.66103
Heat capacity at 298.15 K (cal/mol K): 26.373
Atomization energy at 0 K (kcal/mol): -1476.7916032711
Atomization energy at 298.15 K (kcal/mol): -1483.82033158
Atomization enthalpy at 298.15 K (kcal/mol): -1490.931263568
Atomization free energy at 298.15 K (kcal/mol): -1387.3119574161