Molecule SMILES: OC1CCC1CCC=O
Rotational constants A, B, C (GHz): 3.32033, 0.74417, 0.67117
Dipole moment mu (Debye): 3.8854
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1693.9453
Zero-point vibrational energy (Hartree): 0.180658
Internal energy at 0 K (Hartree): -424.222355
Internal energy at 298.15 K (Hartree): -424.212402
Enthalpy at 298.15 K (Hartree): -424.211458
Free energy at 298.15 K (Hartree): -424.258539
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -1984.5078801531
Atomization energy at 298.15 K (kcal/mol): -1996.926283263
Atomization enthalpy at 298.15 K (kcal/mol): -2008.781183291
Atomization free energy at 298.15 K (kcal/mol): -1844.331782188