Molecule SMILES: CCC(O)C1=COC=C1
Rotational constants A, B, C (GHz): 3.98565, 0.95831, 0.80127
Dipole moment mu (Debye): 1.5066
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1426.3122
Zero-point vibrational energy (Hartree): 0.159151
Internal energy at 0 K (Hartree): -423.053678
Internal energy at 298.15 K (Hartree): -423.044719
Enthalpy at 298.15 K (Hartree): -423.043775
Free energy at 298.15 K (Hartree): -423.087938
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -1879.0041644741
Atomization energy at 298.15 K (kcal/mol): -1890.269206042
Atomization enthalpy at 298.15 K (kcal/mol): -1900.93811406
Atomization free energy at 298.15 K (kcal/mol): -1750.991700965