Molecule SMILES: CC1OC2(C)C(C=O)C12
Rotational constants A, B, C (GHz): 1.97653, 1.60851, 1.05458
Dipole moment mu (Debye): 3.5544
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1196.3442
Zero-point vibrational energy (Hartree): 0.156819
Internal energy at 0 K (Hartree): -423.00297
Internal energy at 298.15 K (Hartree): -422.993864
Enthalpy at 298.15 K (Hartree): -422.99292
Free energy at 298.15 K (Hartree): -423.036726
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1847.1844381021
Atomization energy at 298.15 K (kcal/mol): -1858.3572358471
Atomization enthalpy at 298.15 K (kcal/mol): -1869.026143865
Atomization free energy at 298.15 K (kcal/mol): -1718.855710057