Molecule SMILES: CC12OC(C=C1)C21CC1
Rotational constants A, B, C (GHz): 2.4046, 1.87866, 1.50879
Dipole moment mu (Debye): 1.6914
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 979.8574
Zero-point vibrational energy (Hartree): 0.158342
Internal energy at 0 K (Hartree): -385.826678
Internal energy at 298.15 K (Hartree): -385.81887
Enthalpy at 298.15 K (Hartree): -385.817926
Free energy at 298.15 K (Hartree): -385.858359
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1873.2354742371
Atomization energy at 298.15 K (kcal/mol): -1885.223406173
Atomization enthalpy at 298.15 K (kcal/mol): -1895.892314191
Atomization free energy at 298.15 K (kcal/mol): -1743.860688689