Molecule SMILES: CC1CC11COC1=O
Rotational constants A, B, C (GHz): 3.69063, 1.62731, 1.37613
Dipole moment mu (Debye): 4.411
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 935.9926
Zero-point vibrational energy (Hartree): 0.13041
Internal energy at 0 K (Hartree): -383.756411
Internal energy at 298.15 K (Hartree): -383.748898
Enthalpy at 298.15 K (Hartree): -383.747954
Free energy at 298.15 K (Hartree): -383.788263
Heat capacity at 298.15 K (cal/mol K): 27.624
Atomization energy at 0 K (kcal/mol): -1596.6571174331
Atomization energy at 298.15 K (kcal/mol): -1606.1632512741
Atomization enthalpy at 298.15 K (kcal/mol): -1615.053798786
Atomization free energy at 298.15 K (kcal/mol): -1489.631692429