Molecule SMILES: CCCC(CC)C1CO1
Rotational constants A, B, C (GHz): 1.60367, 1.14214, 0.71279
Dipole moment mu (Debye): 1.7031
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1693.0105
Zero-point vibrational energy (Hartree): 0.227082
Internal energy at 0 K (Hartree): -389.480805
Internal energy at 298.15 K (Hartree): -389.469721
Enthalpy at 298.15 K (Hartree): -389.468777
Free energy at 298.15 K (Hartree): -389.517848
Heat capacity at 298.15 K (cal/mol K): 39.813
Atomization energy at 0 K (kcal/mol): -2282.678194138
Atomization energy at 298.15 K (kcal/mol): -2297.9417230541
Atomization enthalpy at 298.15 K (kcal/mol): -2312.168607102
Atomization free energy at 298.15 K (kcal/mol): -2116.5552265321