Molecule SMILES: CC1(C)CC11COC1=O
Rotational constants A, B, C (GHz): 2.59431, 1.43578, 1.13133
Dipole moment mu (Debye): 4.2958
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1141.6637
Zero-point vibrational energy (Hartree): 0.158094
Internal energy at 0 K (Hartree): -423.049489
Internal energy at 298.15 K (Hartree): -423.040571
Enthalpy at 298.15 K (Hartree): -423.039627
Free energy at 298.15 K (Hartree): -423.08279
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1876.3755292731
Atomization energy at 298.15 K (kcal/mol): -1887.6662987101
Atomization enthalpy at 298.15 K (kcal/mol): -1898.335206728
Atomization free energy at 298.15 K (kcal/mol): -1747.7612846331