Molecule SMILES: CC12OC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.68458, 2.55372, 2.02227
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 724.1462
Zero-point vibrational energy (Hartree): 0.130784
Internal energy at 0 K (Hartree): -346.564568
Internal energy at 298.15 K (Hartree): -346.558321
Enthalpy at 298.15 K (Hartree): -346.557377
Free energy at 298.15 K (Hartree): -346.594341
Heat capacity at 298.15 K (cal/mol K): 25.953
Atomization energy at 0 K (kcal/mol): -1612.949761109
Atomization energy at 298.15 K (kcal/mol): -1623.250948853
Atomization enthalpy at 298.15 K (kcal/mol): -1632.141496365
Atomization free energy at 298.15 K (kcal/mol): -1504.875768566