Molecule SMILES: CC1OC2(C)CC(=O)C12
Rotational constants A, B, C (GHz): 2.1555, 1.80261, 1.17796
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1099.7616
Zero-point vibrational energy (Hartree): 0.156899
Internal energy at 0 K (Hartree): -423.025654
Internal energy at 298.15 K (Hartree): -423.016875
Enthalpy at 298.15 K (Hartree): -423.015931
Free energy at 298.15 K (Hartree): -423.058965
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1861.418852258
Atomization energy at 298.15 K (kcal/mol): -1872.7968454461
Atomization enthalpy at 298.15 K (kcal/mol): -1883.465753464
Atomization free energy at 298.15 K (kcal/mol): -1732.810882708