Molecule SMILES: C1OC2C=CC3OC2C13
Rotational constants A, B, C (GHz): 2.82641, 2.0968, 1.84316
Dipole moment mu (Debye): 1.302
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 824.0312
Zero-point vibrational energy (Hartree): 0.13974
Internal energy at 0 K (Hartree): -421.800218
Internal energy at 298.15 K (Hartree): -421.794306
Enthalpy at 298.15 K (Hartree): -421.793362
Free energy at 298.15 K (Hartree): -421.830124
Heat capacity at 298.15 K (cal/mol K): 25.444
Atomization energy at 0 K (kcal/mol): -1720.298353248
Atomization energy at 298.15 K (kcal/mol): -1731.6983092511
Atomization enthalpy at 298.15 K (kcal/mol): -1741.181225259
Atomization free energy at 298.15 K (kcal/mol): -1602.924677325