Molecule SMILES: CC(C)(C)CC1(CC1)O
Rotational constants A, B, C (GHz): 2.65383, 1.06701, 0.99127
Dipole moment mu (Debye): 1.4069
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1398.1846
Zero-point vibrational energy (Hartree): 0.22541
Internal energy at 0 K (Hartree): -389.483251
Internal energy at 298.15 K (Hartree): -389.472133
Enthalpy at 298.15 K (Hartree): -389.471189
Free energy at 298.15 K (Hartree): -389.519322
Heat capacity at 298.15 K (cal/mol K): 42.479
Atomization energy at 0 K (kcal/mol): -2284.2130811521
Atomization energy at 298.15 K (kcal/mol): -2299.4552747621
Atomization enthalpy at 298.15 K (kcal/mol): -2313.68215881
Atomization free energy at 298.15 K (kcal/mol): -2117.4801747981