Molecule SMILES: CC(C)(C)CC1CC1O
Rotational constants A, B, C (GHz): 2.84382, 0.88806, 0.83947
Dipole moment mu (Debye): 1.3341
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1559.6395
Zero-point vibrational energy (Hartree): 0.226292
Internal energy at 0 K (Hartree): -389.482487
Internal energy at 298.15 K (Hartree): -389.471552
Enthalpy at 298.15 K (Hartree): -389.470608
Free energy at 298.15 K (Hartree): -389.518273
Heat capacity at 298.15 K (cal/mol K): 41.746
Atomization energy at 0 K (kcal/mol): -2283.7336642761
Atomization energy at 298.15 K (kcal/mol): -2299.0906920331
Atomization enthalpy at 298.15 K (kcal/mol): -2313.317576081
Atomization free energy at 298.15 K (kcal/mol): -2116.8219178571