Molecule SMILES: Cc1cc(oc1C)C=O
Rotational constants A, B, C (GHz): 3.36044, 1.12588, 0.85225
Dipole moment mu (Debye): 4.6198
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1328.1577
Zero-point vibrational energy (Hartree): 0.134418
Internal energy at 0 K (Hartree): -421.886848
Internal energy at 298.15 K (Hartree): -421.877769
Enthalpy at 298.15 K (Hartree): -421.876825
Free energy at 298.15 K (Hartree): -421.921291
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1774.6594579181
Atomization energy at 298.15 K (kcal/mol): -1784.0720929181
Atomization enthalpy at 298.15 K (kcal/mol): -1793.555008926
Atomization free energy at 298.15 K (kcal/mol): -1660.1327903281