Molecule SMILES: CC(C)C(C)CC1CO1
Rotational constants A, B, C (GHz): 2.89471, 0.84305, 0.72611
Dipole moment mu (Debye): 1.66
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1686.3892
Zero-point vibrational energy (Hartree): 0.226758
Internal energy at 0 K (Hartree): -389.477982
Internal energy at 298.15 K (Hartree): -389.466987
Enthalpy at 298.15 K (Hartree): -389.466043
Free energy at 298.15 K (Hartree): -389.515192
Heat capacity at 298.15 K (cal/mol K): 40.262
Atomization energy at 0 K (kcal/mol): -2280.9067362311
Atomization energy at 298.15 K (kcal/mol): -2296.2261134481
Atomization enthalpy at 298.15 K (kcal/mol): -2310.452997496
Atomization free energy at 298.15 K (kcal/mol): -2114.8885626281