Molecule SMILES: COC1CCCCC1=O
Rotational constants A, B, C (GHz): 2.72634, 1.30256, 0.96701
Dipole moment mu (Debye): 2.9275
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1274.1353
Zero-point vibrational energy (Hartree): 0.182966
Internal energy at 0 K (Hartree): -424.255798
Internal energy at 298.15 K (Hartree): -424.246768
Enthalpy at 298.15 K (Hartree): -424.245824
Free energy at 298.15 K (Hartree): -424.289639
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -2005.4936636401
Atomization energy at 298.15 K (kcal/mol): -2018.4912575571
Atomization enthalpy at 298.15 K (kcal/mol): -2030.346157585
Atomization free energy at 298.15 K (kcal/mol): -1863.8473120881