Molecule SMILES: CC12OCC11OC2C=C1
Rotational constants A, B, C (GHz): 2.76164, 2.09212, 1.62198
Dipole moment mu (Debye): 0.3189
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 875.063
Zero-point vibrational energy (Hartree): 0.134022
Internal energy at 0 K (Hartree): -421.662245
Internal energy at 298.15 K (Hartree): -421.655021
Enthalpy at 298.15 K (Hartree): -421.654077
Free energy at 298.15 K (Hartree): -421.693194
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1633.719053991
Atomization energy at 298.15 K (kcal/mol): -1644.2957181861
Atomization enthalpy at 298.15 K (kcal/mol): -1653.778634194
Atomization free energy at 298.15 K (kcal/mol): -1516.999869955