Molecule SMILES: CC1C(O)C=CC1O
Rotational constants A, B, C (GHz): 3.30152, 1.82981, 1.34614
Dipole moment mu (Debye): 1.3668
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 930.9706
Zero-point vibrational energy (Hartree): 0.153999
Internal energy at 0 K (Hartree): -384.943979
Internal energy at 298.15 K (Hartree): -384.935955
Enthalpy at 298.15 K (Hartree): -384.935011
Free energy at 298.15 K (Hartree): -384.976076
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1714.0151056311
Atomization energy at 298.15 K (kcal/mol): -1724.977687861
Atomization enthalpy at 298.15 K (kcal/mol): -1735.054227383
Atomization free energy at 298.15 K (kcal/mol): -1593.77245856