Molecule SMILES: CC1=CC(OC1)(C)C
Rotational constants A, B, C (GHz): 3.69447, 1.47318, 1.38591
Dipole moment mu (Debye): 1.6328
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1036.4694
Zero-point vibrational energy (Hartree): 0.175086
Internal energy at 0 K (Hartree): -349.028
Internal energy at 298.15 K (Hartree): -349.019073
Enthalpy at 298.15 K (Hartree): -349.018128
Free energy at 298.15 K (Hartree): -349.061077
Heat capacity at 298.15 K (cal/mol K): 33.342
Atomization energy at 0 K (kcal/mol): -1903.0722721691
Atomization energy at 298.15 K (kcal/mol): -1915.2459467691
Atomization enthalpy at 298.15 K (kcal/mol): -1926.507850792
Atomization free energy at 298.15 K (kcal/mol): -1770.3296458181