Molecule SMILES: CC(C)C1(CC1)C(C)O
Rotational constants A, B, C (GHz): 2.21902, 1.19475, 1.07555
Dipole moment mu (Debye): 1.4379
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1343.0426
Zero-point vibrational energy (Hartree): 0.226651
Internal energy at 0 K (Hartree): -389.483051
Internal energy at 298.15 K (Hartree): -389.472142
Enthalpy at 298.15 K (Hartree): -389.471198
Free energy at 298.15 K (Hartree): -389.518514
Heat capacity at 298.15 K (cal/mol K): 41.795
Atomization energy at 0 K (kcal/mol): -2284.0875793521
Atomization energy at 298.15 K (kcal/mol): -2299.4609223431
Atomization enthalpy at 298.15 K (kcal/mol): -2313.687806391
Atomization free energy at 298.15 K (kcal/mol): -2116.9731475261