Molecule SMILES: CC(C)CC1CC1CO
Rotational constants A, B, C (GHz): 3.41855, 0.69502, 0.63597
Dipole moment mu (Debye): 1.3313
Isotropic polarizability alpha (Bohr^3): 90.05
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1877.6161
Zero-point vibrational energy (Hartree): 0.227092
Internal energy at 0 K (Hartree): -389.479526
Internal energy at 298.15 K (Hartree): -389.468373
Enthalpy at 298.15 K (Hartree): -389.467429
Free energy at 298.15 K (Hartree): -389.516507
Heat capacity at 298.15 K (cal/mol K): 40.78
Atomization energy at 0 K (kcal/mol): -2281.8756101271
Atomization energy at 298.15 K (kcal/mol): -2297.0958409221
Atomization enthalpy at 298.15 K (kcal/mol): -2311.32272497
Atomization free energy at 298.15 K (kcal/mol): -2115.7137369631