Molecule SMILES: CC1CC=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.34834, 1.62368, 1.04153
Dipole moment mu (Debye): 3.0801
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1161.3336
Zero-point vibrational energy (Hartree): 0.159123
Internal energy at 0 K (Hartree): -423.062951
Internal energy at 298.15 K (Hartree): -423.054255
Enthalpy at 298.15 K (Hartree): -423.053311
Free energy at 298.15 K (Hartree): -423.096211
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1884.8230554311
Atomization energy at 298.15 K (kcal/mol): -1896.2531318661
Atomization enthalpy at 298.15 K (kcal/mol): -1906.922039884
Atomization free energy at 298.15 K (kcal/mol): -1756.1830829221