Molecule SMILES: CC1CC11CC(=O)CO1
Rotational constants A, B, C (GHz): 3.48794, 1.11936, 0.97371
Dipole moment mu (Debye): 2.0726
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1257.7309
Zero-point vibrational energy (Hartree): 0.157862
Internal energy at 0 K (Hartree): -423.037533
Internal energy at 298.15 K (Hartree): -423.028908
Enthalpy at 298.15 K (Hartree): -423.027964
Free energy at 298.15 K (Hartree): -423.071005
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1868.8730316691
Atomization energy at 298.15 K (kcal/mol): -1880.3476612431
Atomization enthalpy at 298.15 K (kcal/mol): -1891.016569261
Atomization free energy at 298.15 K (kcal/mol): -1740.3660910681