Molecule SMILES: CC1C2OC11CC(=O)C21
Rotational constants A, B, C (GHz): 2.93808, 1.35881, 0.99236
Dipole moment mu (Debye): 3.7784
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1170.3585
Zero-point vibrational energy (Hartree): 0.135388
Internal energy at 0 K (Hartree): -421.885646
Internal energy at 298.15 K (Hartree): -421.877358
Enthalpy at 298.15 K (Hartree): -421.876414
Free energy at 298.15 K (Hartree): -421.918861
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1773.9051921001
Atomization energy at 298.15 K (kcal/mol): -1783.8141867191
Atomization enthalpy at 298.15 K (kcal/mol): -1793.297102727
Atomization free energy at 298.15 K (kcal/mol): -1658.607943458