Molecule SMILES: CC1OC2C(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.23564, 1.65686, 1.32523
Dipole moment mu (Debye): 1.9237
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1067.4193
Zero-point vibrational energy (Hartree): 0.157784
Internal energy at 0 K (Hartree): -423.019654
Internal energy at 298.15 K (Hartree): -423.010938
Enthalpy at 298.15 K (Hartree): -423.009994
Free energy at 298.15 K (Hartree): -423.053097
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1857.6537982581
Atomization energy at 298.15 K (kcal/mol): -1869.071324513
Atomization enthalpy at 298.15 K (kcal/mol): -1879.740232531
Atomization free energy at 298.15 K (kcal/mol): -1729.1286598961