Molecule SMILES: CC1C=CC(CO)C1=O
Rotational constants A, B, C (GHz): 2.91363, 1.17219, 0.93081
Dipole moment mu (Debye): 1.7084
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1289.9597
Zero-point vibrational energy (Hartree): 0.158121
Internal energy at 0 K (Hartree): -423.053518
Internal energy at 298.15 K (Hartree): -423.044221
Enthalpy at 298.15 K (Hartree): -423.043276
Free energy at 298.15 K (Hartree): -423.08818
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -1878.9037630341
Atomization energy at 298.15 K (kcal/mol): -1889.9567065601
Atomization enthalpy at 298.15 K (kcal/mol): -1900.624987069
Atomization free energy at 298.15 K (kcal/mol): -1751.1435581431