Molecule SMILES: COC1CC11CCC1=O
Rotational constants A, B, C (GHz): 2.64358, 1.17601, 1.07981
Dipole moment mu (Debye): 2.4757
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1229.4393
Zero-point vibrational energy (Hartree): 0.157267
Internal energy at 0 K (Hartree): -423.009592
Internal energy at 298.15 K (Hartree): -423.000438
Enthalpy at 298.15 K (Hartree): -422.999494
Free energy at 298.15 K (Hartree): -423.044037
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1851.3398027001
Atomization energy at 298.15 K (kcal/mol): -1862.482480013
Atomization enthalpy at 298.15 K (kcal/mol): -1873.151388031
Atomization free energy at 298.15 K (kcal/mol): -1723.4434283561