Molecule SMILES: CC12COC1C(=O)C2
Rotational constants A, B, C (GHz): 3.38789, 1.97237, 1.53309
Dipole moment mu (Debye): 3.8424
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 855.9756
Zero-point vibrational energy (Hartree): 0.129437
Internal energy at 0 K (Hartree): -383.719945
Internal energy at 298.15 K (Hartree): -383.712624
Enthalpy at 298.15 K (Hartree): -383.71168
Free energy at 298.15 K (Hartree): -383.75154
Heat capacity at 298.15 K (cal/mol K): 27.471
Atomization energy at 0 K (kcal/mol): -1573.7743742391
Atomization energy at 298.15 K (kcal/mol): -1583.400989808
Atomization enthalpy at 298.15 K (kcal/mol): -1592.29153732
Atomization free energy at 298.15 K (kcal/mol): -1466.587679422