Molecule SMILES: C1C(CO1)CCCCO
Rotational constants A, B, C (GHz): 6.23622, 0.48242, 0.46791
Dipole moment mu (Debye): 2.4494
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 2325.085
Zero-point vibrational energy (Hartree): 0.204915
Internal energy at 0 K (Hartree): -425.399676
Internal energy at 298.15 K (Hartree): -425.389119
Enthalpy at 298.15 K (Hartree): -425.388175
Free energy at 298.15 K (Hartree): -425.437236
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -2095.4357836281
Atomization energy at 298.15 K (kcal/mol): -2109.2522767901
Atomization enthalpy at 298.15 K (kcal/mol): -2122.293168828
Atomization free energy at 298.15 K (kcal/mol): -1942.7521762751