Molecule SMILES: CC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.90548, 2.40263, 1.78643
Dipole moment mu (Debye): 1.6665
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 822.0994
Zero-point vibrational energy (Hartree): 0.154822
Internal energy at 0 K (Hartree): -347.802543
Internal energy at 298.15 K (Hartree): -347.795474
Enthalpy at 298.15 K (Hartree): -347.794529
Free energy at 298.15 K (Hartree): -347.833478
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1761.9385954701
Atomization energy at 298.15 K (kcal/mol): -1773.5010763041
Atomization enthalpy at 298.15 K (kcal/mol): -1783.576988317
Atomization free energy at 298.15 K (kcal/mol): -1641.222806613