Molecule SMILES: Cc1cc(oc1)C=O
Rotational constants A, B, C (GHz): 7.17912, 1.25221, 1.07333
Dipole moment mu (Debye): 4.4869
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1049.7503
Zero-point vibrational energy (Hartree): 0.107007
Internal energy at 0 K (Hartree): -382.587598
Internal energy at 298.15 K (Hartree): -382.580315
Enthalpy at 298.15 K (Hartree): -382.579371
Free energy at 298.15 K (Hartree): -382.619419
Heat capacity at 298.15 K (cal/mol K): 25.899
Atomization energy at 0 K (kcal/mol): -1491.0680605301
Atomization energy at 298.15 K (kcal/mol): -1498.941415953
Atomization enthalpy at 298.15 K (kcal/mol): -1506.645971455
Atomization free energy at 298.15 K (kcal/mol): -1397.394144519