Molecule SMILES: CCCCC(O)C(C)O
Rotational constants A, B, C (GHz): 4.04842, 0.59729, 0.57775
Dipole moment mu (Debye): 2.3065
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 2086.357
Zero-point vibrational energy (Hartree): 0.226184
Internal energy at 0 K (Hartree): -426.639112
Internal energy at 298.15 K (Hartree): -426.627358
Enthalpy at 298.15 K (Hartree): -426.626414
Free energy at 298.15 K (Hartree): -426.676604
Heat capacity at 298.15 K (cal/mol K): 42.491
Atomization energy at 0 K (kcal/mol): -2245.3414086381
Atomization energy at 298.15 K (kcal/mol): -2260.1838790151
Atomization enthalpy at 298.15 K (kcal/mol): -2274.4107630631
Atomization free energy at 298.15 K (kcal/mol): -2079.2441689011