Molecule SMILES: CC1CC=CC(C)(C)O1
Rotational constants A, B, C (GHz): 2.36308, 1.42161, 1.13025
Dipole moment mu (Debye): 0.96
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1236.0463
Zero-point vibrational energy (Hartree): 0.204587
Internal energy at 0 K (Hartree): -388.317188
Internal energy at 298.15 K (Hartree): -388.307594
Enthalpy at 298.15 K (Hartree): -388.30665
Free energy at 298.15 K (Hartree): -388.350743
Heat capacity at 298.15 K (cal/mol K): 37.632
Atomization energy at 0 K (kcal/mol): -2180.3496739991
Atomization energy at 298.15 K (kcal/mol): -2194.7710858371
Atomization enthalpy at 298.15 K (kcal/mol): -2207.811977875
Atomization free energy at 298.15 K (kcal/mol): -2025.4089167731