Molecule SMILES: CC1=CC(C)(CO)OC1
Rotational constants A, B, C (GHz): 3.16564, 1.06324, 1.01787
Dipole moment mu (Debye): 2.9485
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1311.009
Zero-point vibrational energy (Hartree): 0.180909
Internal energy at 0 K (Hartree): -424.240563
Internal energy at 298.15 K (Hartree): -424.230841
Enthalpy at 298.15 K (Hartree): -424.229897
Free energy at 298.15 K (Hartree): -424.274906
Heat capacity at 298.15 K (cal/mol K): 36.396
Atomization energy at 0 K (kcal/mol): -1995.9335640251
Atomization energy at 298.15 K (kcal/mol): -2008.4969217141
Atomization enthalpy at 298.15 K (kcal/mol): -2020.351821742
Atomization free energy at 298.15 K (kcal/mol): -1854.6022219911