Molecule SMILES: OC1CC1CCCC=O
Rotational constants A, B, C (GHz): 4.83846, 0.53309, 0.51734
Dipole moment mu (Debye): 3.3824
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 2107.6948
Zero-point vibrational energy (Hartree): 0.179986
Internal energy at 0 K (Hartree): -424.217515
Internal energy at 298.15 K (Hartree): -424.207196
Enthalpy at 298.15 K (Hartree): -424.206252
Free energy at 298.15 K (Hartree): -424.254592
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -1981.4707365931
Atomization energy at 298.15 K (kcal/mol): -1993.6594714091
Atomization enthalpy at 298.15 K (kcal/mol): -2005.514371437
Atomization free energy at 298.15 K (kcal/mol): -1841.8550041651