Molecule SMILES: CC(C)CC1CCC1O
Rotational constants A, B, C (GHz): 2.71237, 0.93254, 0.76003
Dipole moment mu (Debye): 1.3716
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1609.5948
Zero-point vibrational energy (Hartree): 0.228086
Internal energy at 0 K (Hartree): -389.487365
Internal energy at 298.15 K (Hartree): -389.476909
Enthalpy at 298.15 K (Hartree): -389.475965
Free energy at 298.15 K (Hartree): -389.522924
Heat capacity at 298.15 K (cal/mol K): 39.657
Atomization energy at 0 K (kcal/mol): -2286.7946531781
Atomization energy at 298.15 K (kcal/mol): -2302.4522577461
Atomization enthalpy at 298.15 K (kcal/mol): -2316.679141794
Atomization free energy at 298.15 K (kcal/mol): -2119.7404622161