Molecule SMILES: CC12COC(O1)C=C2
Rotational constants A, B, C (GHz): 3.55793, 2.40823, 2.04368
Dipole moment mu (Debye): 1.8356
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 732.6497
Zero-point vibrational energy (Hartree): 0.131485
Internal energy at 0 K (Hartree): -383.734494
Internal energy at 298.15 K (Hartree): -383.728135
Enthalpy at 298.15 K (Hartree): -383.72719
Free energy at 298.15 K (Hartree): -383.764497
Heat capacity at 298.15 K (cal/mol K): 25.818
Atomization energy at 0 K (kcal/mol): -1582.90400268
Atomization energy at 298.15 K (kcal/mol): -1593.134281907
Atomization enthalpy at 298.15 K (kcal/mol): -1602.02420191
Atomization free energy at 298.15 K (kcal/mol): -1474.718313535