Molecule SMILES: CC1CC1(C)CCCO
Rotational constants A, B, C (GHz): 4.18863, 0.62968, 0.60708
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1959.4506
Zero-point vibrational energy (Hartree): 0.226738
Internal energy at 0 K (Hartree): -389.482988
Internal energy at 298.15 K (Hartree): -389.471629
Enthalpy at 298.15 K (Hartree): -389.470685
Free energy at 298.15 K (Hartree): -389.519918
Heat capacity at 298.15 K (cal/mol K): 41.264
Atomization energy at 0 K (kcal/mol): -2284.048046285
Atomization energy at 298.15 K (kcal/mol): -2299.1390102261
Atomization enthalpy at 298.15 K (kcal/mol): -2313.365894274
Atomization free energy at 298.15 K (kcal/mol): -2117.8541701621