Molecule SMILES: CC1C=CC(O)CC1=O
Rotational constants A, B, C (GHz): 2.53034, 1.32468, 1.02043
Dipole moment mu (Debye): 3.0687
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1211.5376
Zero-point vibrational energy (Hartree): 0.159033
Internal energy at 0 K (Hartree): -423.058187
Internal energy at 298.15 K (Hartree): -423.04933
Enthalpy at 298.15 K (Hartree): -423.048386
Free energy at 298.15 K (Hartree): -423.091937
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1881.833602555
Atomization energy at 298.15 K (kcal/mol): -1893.1626500411
Atomization enthalpy at 298.15 K (kcal/mol): -1903.831558059
Atomization free energy at 298.15 K (kcal/mol): -1753.501109456