Molecule SMILES: CCC1CCCOC1=O
Rotational constants A, B, C (GHz): 2.75665, 1.27699, 0.93287
Dipole moment mu (Debye): 4.1762
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1302.9366
Zero-point vibrational energy (Hartree): 0.183575
Internal energy at 0 K (Hartree): -424.280603
Internal energy at 298.15 K (Hartree): -424.271603
Enthalpy at 298.15 K (Hartree): -424.270658
Free energy at 298.15 K (Hartree): -424.314772
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -2021.0590243851
Atomization energy at 298.15 K (kcal/mol): -2034.0754435721
Atomization enthalpy at 298.15 K (kcal/mol): -2045.9297160911
Atomization free energy at 298.15 K (kcal/mol): -1879.6184957851