Molecule SMILES: CC1C=CC(CO)C1O
Rotational constants A, B, C (GHz): 3.27614, 1.1048, 0.90743
Dipole moment mu (Debye): 1.5255
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1333.2513
Zero-point vibrational energy (Hartree): 0.181928
Internal energy at 0 K (Hartree): -424.228424
Internal energy at 298.15 K (Hartree): -424.218833
Enthalpy at 298.15 K (Hartree): -424.217888
Free energy at 298.15 K (Hartree): -424.262644
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1988.3162322741
Atomization energy at 298.15 K (kcal/mol): -2000.9617936421
Atomization enthalpy at 298.15 K (kcal/mol): -2012.8160661611
Atomization free energy at 298.15 K (kcal/mol): -1846.9077066331