Molecule SMILES: CC1=CC(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.27105, 1.41178, 1.14359
Dipole moment mu (Debye): 2.7788
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1188.1638
Zero-point vibrational energy (Hartree): 0.180485
Internal energy at 0 K (Hartree): -424.244048
Internal energy at 298.15 K (Hartree): -424.234085
Enthalpy at 298.15 K (Hartree): -424.233141
Free energy at 298.15 K (Hartree): -424.278336
Heat capacity at 298.15 K (cal/mol K): 37.88
Atomization energy at 0 K (kcal/mol): -1998.1204328901
Atomization energy at 298.15 K (kcal/mol): -2010.53256091
Atomization enthalpy at 298.15 K (kcal/mol): -2022.387460938
Atomization free energy at 298.15 K (kcal/mol): -1856.7545778611