Molecule SMILES: CC1=CC(O)C(C)(C)C1
Rotational constants A, B, C (GHz): 2.27274, 1.35391, 1.09559
Dipole moment mu (Debye): 2.0033
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1266.9563
Zero-point vibrational energy (Hartree): 0.204349
Internal energy at 0 K (Hartree): -388.317748
Internal energy at 298.15 K (Hartree): -388.307739
Enthalpy at 298.15 K (Hartree): -388.306795
Free energy at 298.15 K (Hartree): -388.351846
Heat capacity at 298.15 K (cal/mol K): 38.777
Atomization energy at 0 K (kcal/mol): -2180.701079039
Atomization energy at 298.15 K (kcal/mol): -2194.8620746421
Atomization enthalpy at 298.15 K (kcal/mol): -2207.90296668
Atomization free energy at 298.15 K (kcal/mol): -2026.1010592001