Molecule SMILES: CC12COC11CC2C=C1
Rotational constants A, B, C (GHz): 2.64328, 2.07409, 1.61272
Dipole moment mu (Debye): 1.8482
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 910.15
Zero-point vibrational energy (Hartree): 0.159073
Internal energy at 0 K (Hartree): -385.752957
Internal energy at 298.15 K (Hartree): -385.745838
Enthalpy at 298.15 K (Hartree): -385.744894
Free energy at 298.15 K (Hartree): -385.783658
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1826.974883248
Atomization energy at 298.15 K (kcal/mol): -1839.395168885
Atomization enthalpy at 298.15 K (kcal/mol): -1850.064076903
Atomization free energy at 298.15 K (kcal/mol): -1696.98513888