Molecule SMILES: CC1=CC(C)(C)C(O)C1
Rotational constants A, B, C (GHz): 2.26025, 1.35626, 1.13007
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1255.7471
Zero-point vibrational energy (Hartree): 0.204058
Internal energy at 0 K (Hartree): -388.31704
Internal energy at 298.15 K (Hartree): -388.306978
Enthalpy at 298.15 K (Hartree): -388.306033
Free energy at 298.15 K (Hartree): -388.351126
Heat capacity at 298.15 K (cal/mol K): 38.918
Atomization energy at 0 K (kcal/mol): -2180.2568026671
Atomization energy at 298.15 K (kcal/mol): -2194.3845402931
Atomization enthalpy at 298.15 K (kcal/mol): -2207.424804822
Atomization free energy at 298.15 K (kcal/mol): -2025.6492527201