Molecule SMILES: CC(C)CC1(C)CCO1
Rotational constants A, B, C (GHz): 2.80871, 0.98699, 0.93716
Dipole moment mu (Debye): 1.6086
Isotropic polarizability alpha (Bohr^3): 88.92
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1465.62
Zero-point vibrational energy (Hartree): 0.22698
Internal energy at 0 K (Hartree): -389.490364
Internal energy at 298.15 K (Hartree): -389.479651
Enthalpy at 298.15 K (Hartree): -389.478707
Free energy at 298.15 K (Hartree): -389.526465
Heat capacity at 298.15 K (cal/mol K): 39.846
Atomization energy at 0 K (kcal/mol): -2288.6765526691
Atomization energy at 298.15 K (kcal/mol): -2304.1728874241
Atomization enthalpy at 298.15 K (kcal/mol): -2318.399771472
Atomization free energy at 298.15 K (kcal/mol): -2121.962471585