Molecule SMILES: CC1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.77453, 1.87027, 1.41881
Dipole moment mu (Debye): 3.0158
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 880.0161
Zero-point vibrational energy (Hartree): 0.130521
Internal energy at 0 K (Hartree): -383.753559
Internal energy at 298.15 K (Hartree): -383.746456
Enthalpy at 298.15 K (Hartree): -383.745511
Free energy at 298.15 K (Hartree): -383.784884
Heat capacity at 298.15 K (cal/mol K): 26.957
Atomization energy at 0 K (kcal/mol): -1594.8674617651
Atomization energy at 298.15 K (kcal/mol): -1604.6308742961
Atomization enthalpy at 298.15 K (kcal/mol): -1613.5207942991
Atomization free energy at 298.15 K (kcal/mol): -1487.511339518