Molecule SMILES: COC12CC1(C)OC2=O
Rotational constants A, B, C (GHz): 2.19893, 1.65689, 1.14354
Dipole moment mu (Debye): 4.0048
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1112.1393
Zero-point vibrational energy (Hartree): 0.13336
Internal energy at 0 K (Hartree): -458.951135
Internal energy at 298.15 K (Hartree): -458.942155
Enthalpy at 298.15 K (Hartree): -458.941211
Free energy at 298.15 K (Hartree): -458.985031
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1678.3242762381
Atomization energy at 298.15 K (kcal/mol): -1687.79840712
Atomization enthalpy at 298.15 K (kcal/mol): -1697.281323128
Atomization free energy at 298.15 K (kcal/mol): -1563.198337553