Molecule SMILES: CC1(C)C=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.54374, 1.46687, 1.19214
Dipole moment mu (Debye): 2.5215
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1118.9142
Zero-point vibrational energy (Hartree): 0.157328
Internal energy at 0 K (Hartree): -423.056278
Internal energy at 298.15 K (Hartree): -423.046977
Enthalpy at 298.15 K (Hartree): -423.046033
Free energy at 298.15 K (Hartree): -423.090056
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1880.6356878741
Atomization energy at 298.15 K (kcal/mol): -1891.6861213641
Atomization enthalpy at 298.15 K (kcal/mol): -1902.3550293821
Atomization free energy at 298.15 K (kcal/mol): -1752.3207650271