Molecule SMILES: CC12COC1(C)C2C=O
Rotational constants A, B, C (GHz): 2.29809, 1.32475, 1.15018
Dipole moment mu (Debye): 3.4926
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1177.8387
Zero-point vibrational energy (Hartree): 0.156446
Internal energy at 0 K (Hartree): -423.002762
Internal energy at 298.15 K (Hartree): -422.99349
Enthalpy at 298.15 K (Hartree): -422.992545
Free energy at 298.15 K (Hartree): -423.036588
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1847.0539162301
Atomization energy at 298.15 K (kcal/mol): -1858.122547481
Atomization enthalpy at 298.15 K (kcal/mol): -1868.79082799
Atomization free energy at 298.15 K (kcal/mol): -1718.769113815