Molecule SMILES: CC1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.26445, 1.98365, 1.35226
Dipole moment mu (Debye): 2.4846
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 906.7439
Zero-point vibrational energy (Hartree): 0.129643
Internal energy at 0 K (Hartree): -383.766267
Internal energy at 298.15 K (Hartree): -383.758453
Enthalpy at 298.15 K (Hartree): -383.757508
Free energy at 298.15 K (Hartree): -383.798491
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1602.8418461371
Atomization energy at 298.15 K (kcal/mol): -1612.159099769
Atomization enthalpy at 298.15 K (kcal/mol): -1621.049019772
Atomization free energy at 298.15 K (kcal/mol): -1496.0498544811