Molecule SMILES: CC(C)C1CC(C)(C)O1
Rotational constants A, B, C (GHz): 2.94091, 1.05071, 0.9507
Dipole moment mu (Debye): 1.4297
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1430.1077
Zero-point vibrational energy (Hartree): 0.22642
Internal energy at 0 K (Hartree): -389.500094
Internal energy at 298.15 K (Hartree): -389.489376
Enthalpy at 298.15 K (Hartree): -389.488431
Free energy at 298.15 K (Hartree): -389.535407
Heat capacity at 298.15 K (cal/mol K): 40.664
Atomization energy at 0 K (kcal/mol): -2294.7822152391
Atomization energy at 298.15 K (kcal/mol): -2310.2754124491
Atomization enthalpy at 298.15 K (kcal/mol): -2324.501668988
Atomization free energy at 298.15 K (kcal/mol): -2127.5736570631