Molecule SMILES: COC1CCC(O1)C=O
Rotational constants A, B, C (GHz): 3.34907, 1.09363, 0.98125
Dipole moment mu (Debye): 2.3185
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1265.0518
Zero-point vibrational energy (Hartree): 0.158111
Internal energy at 0 K (Hartree): -460.17394
Internal energy at 298.15 K (Hartree): -460.164849
Enthalpy at 298.15 K (Hartree): -460.163905
Free energy at 298.15 K (Hartree): -460.20871
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1817.7937990691
Atomization energy at 298.15 K (kcal/mol): -1828.9753819401
Atomization enthalpy at 298.15 K (kcal/mol): -1839.6442899581
Atomization free energy at 298.15 K (kcal/mol): -1689.8453414781