Molecule SMILES: CC12OC3C(C=C1)C23O
Rotational constants A, B, C (GHz): 2.19642, 2.14486, 1.64603
Dipole moment mu (Debye): 2.0729
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 908.7962
Zero-point vibrational energy (Hartree): 0.134876
Internal energy at 0 K (Hartree): -421.78261
Internal energy at 298.15 K (Hartree): -421.774988
Enthalpy at 298.15 K (Hartree): -421.774044
Free energy at 298.15 K (Hartree): -421.814012
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1709.249174776
Atomization energy at 298.15 K (kcal/mol): -1719.576090389
Atomization enthalpy at 298.15 K (kcal/mol): -1729.059006397
Atomization free energy at 298.15 K (kcal/mol): -1592.814252317