Molecule SMILES: CC12COC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.82005, 1.58299, 1.32546
Dipole moment mu (Debye): 3.7282
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1026.2738
Zero-point vibrational energy (Hartree): 0.160302
Internal energy at 0 K (Hartree): -423.058928
Internal energy at 298.15 K (Hartree): -423.051273
Enthalpy at 298.15 K (Hartree): -423.050329
Free energy at 298.15 K (Hartree): -423.090691
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1882.2985867241
Atomization energy at 298.15 K (kcal/mol): -1894.381900028
Atomization enthalpy at 298.15 K (kcal/mol): -1905.050808046
Atomization free energy at 298.15 K (kcal/mol): -1752.719233242