Molecule SMILES: CCC(C)CCC1CO1
Rotational constants A, B, C (GHz): 4.63013, 0.57575, 0.55268
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 2115.2788
Zero-point vibrational energy (Hartree): 0.227022
Internal energy at 0 K (Hartree): -389.480421
Internal energy at 298.15 K (Hartree): -389.469375
Enthalpy at 298.15 K (Hartree): -389.468431
Free energy at 298.15 K (Hartree): -389.517867
Heat capacity at 298.15 K (cal/mol K): 39.703
Atomization energy at 0 K (kcal/mol): -2282.437230682
Atomization energy at 298.15 K (kcal/mol): -2297.7246049401
Atomization enthalpy at 298.15 K (kcal/mol): -2311.951488988
Atomization free energy at 298.15 K (kcal/mol): -2116.5671492031