Molecule SMILES: CCC(CC)CC1CO1
Rotational constants A, B, C (GHz): 2.03378, 0.97512, 0.70757
Dipole moment mu (Debye): 1.6534
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3527
Electronic spatial extent r2 (Bohr^2): 1701.9401
Zero-point vibrational energy (Hartree): 0.227081
Internal energy at 0 K (Hartree): -389.479146
Internal energy at 298.15 K (Hartree): -389.468118
Enthalpy at 298.15 K (Hartree): -389.467174
Free energy at 298.15 K (Hartree): -389.51634
Heat capacity at 298.15 K (cal/mol K): 39.785
Atomization energy at 0 K (kcal/mol): -2281.6371567071
Atomization energy at 298.15 K (kcal/mol): -2296.9358261271
Atomization enthalpy at 298.15 K (kcal/mol): -2311.162710175
Atomization free energy at 298.15 K (kcal/mol): -2115.6089429601