Molecule SMILES: CC1=CC(C)(C)CC1O
Rotational constants A, B, C (GHz): 2.43211, 1.26475, 1.06443
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1293.3519
Zero-point vibrational energy (Hartree): 0.204128
Internal energy at 0 K (Hartree): -388.317883
Internal energy at 298.15 K (Hartree): -388.307688
Enthalpy at 298.15 K (Hartree): -388.306744
Free energy at 298.15 K (Hartree): -388.352467
Heat capacity at 298.15 K (cal/mol K): 38.963
Atomization energy at 0 K (kcal/mol): -2180.7857927541
Atomization energy at 298.15 K (kcal/mol): -2194.8300716831
Atomization enthalpy at 298.15 K (kcal/mol): -2207.870963721
Atomization free energy at 298.15 K (kcal/mol): -2026.4907422891