Molecule SMILES: CC12OC1C(=O)C2(C)C
Rotational constants A, B, C (GHz): 2.16219, 1.67926, 1.35513
Dipole moment mu (Debye): 3.1842
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1063.5981
Zero-point vibrational energy (Hartree): 0.155831
Internal energy at 0 K (Hartree): -423.017387
Internal energy at 298.15 K (Hartree): -423.007972
Enthalpy at 298.15 K (Hartree): -423.007028
Free energy at 298.15 K (Hartree): -423.050934
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1856.231235355
Atomization energy at 298.15 K (kcal/mol): -1867.210132819
Atomization enthalpy at 298.15 K (kcal/mol): -1877.879040837
Atomization free energy at 298.15 K (kcal/mol): -1727.7713579291