Molecule SMILES: CC(C)C1CC1(C)CO
Rotational constants A, B, C (GHz): 3.0465, 0.87421, 0.81565
Dipole moment mu (Debye): 1.2721
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1581.4394
Zero-point vibrational energy (Hartree): 0.226281
Internal energy at 0 K (Hartree): -389.485854
Internal energy at 298.15 K (Hartree): -389.474542
Enthalpy at 298.15 K (Hartree): -389.473598
Free energy at 298.15 K (Hartree): -389.521956
Heat capacity at 298.15 K (cal/mol K): 41.914
Atomization energy at 0 K (kcal/mol): -2285.8464870791
Atomization energy at 298.15 K (kcal/mol): -2300.9669439431
Atomization enthalpy at 298.15 K (kcal/mol): -2315.193827991
Atomization free energy at 298.15 K (kcal/mol): -2119.1330335041