Molecule SMILES: CC(O)C1CC=CC1O
Rotational constants A, B, C (GHz): 2.55333, 1.37497, 0.97248
Dipole moment mu (Debye): 2.886
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1245.1372
Zero-point vibrational energy (Hartree): 0.182881
Internal energy at 0 K (Hartree): -424.238649
Internal energy at 298.15 K (Hartree): -424.229568
Enthalpy at 298.15 K (Hartree): -424.228624
Free energy at 298.15 K (Hartree): -424.27229
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1994.7325117991
Atomization energy at 298.15 K (kcal/mol): -2007.698102757
Atomization enthalpy at 298.15 K (kcal/mol): -2019.553002785
Atomization free energy at 298.15 K (kcal/mol): -1852.9606584471