Molecule SMILES: CC1=CCC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.37951, 1.37999, 1.15951
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1226.5124
Zero-point vibrational energy (Hartree): 0.20438
Internal energy at 0 K (Hartree): -388.317398
Internal energy at 298.15 K (Hartree): -388.307385
Enthalpy at 298.15 K (Hartree): -388.306441
Free energy at 298.15 K (Hartree): -388.351471
Heat capacity at 298.15 K (cal/mol K): 38.739
Atomization energy at 0 K (kcal/mol): -2180.4814508891
Atomization energy at 298.15 K (kcal/mol): -2194.6399364561
Atomization enthalpy at 298.15 K (kcal/mol): -2207.680828494
Atomization free energy at 298.15 K (kcal/mol): -2025.8657433251