Molecule SMILES: OC(C=O)C1=COC=C1
Rotational constants A, B, C (GHz): 3.83572, 1.04189, 0.93915
Dipole moment mu (Debye): 2.2973
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1220.6682
Zero-point vibrational energy (Hartree): 0.112125
Internal energy at 0 K (Hartree): -457.790214
Internal energy at 298.15 K (Hartree): -457.7823
Enthalpy at 298.15 K (Hartree): -457.781356
Free energy at 298.15 K (Hartree): -457.823612
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1577.6875203631
Atomization energy at 298.15 K (kcal/mol): -1586.0534703511
Atomization enthalpy at 298.15 K (kcal/mol): -1594.3503943491
Atomization free energy at 298.15 K (kcal/mol): -1475.6200439681