Molecule SMILES: C1OC2C=CC3C1OC23
Rotational constants A, B, C (GHz): 2.71844, 2.23358, 1.8849
Dipole moment mu (Debye): 2.3565
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 812.0611
Zero-point vibrational energy (Hartree): 0.139697
Internal energy at 0 K (Hartree): -421.800209
Internal energy at 298.15 K (Hartree): -421.794347
Enthalpy at 298.15 K (Hartree): -421.793403
Free energy at 298.15 K (Hartree): -421.83005
Heat capacity at 298.15 K (cal/mol K): 25.322
Atomization energy at 0 K (kcal/mol): -1720.2927056671
Atomization energy at 298.15 K (kcal/mol): -1731.7240371201
Atomization enthalpy at 298.15 K (kcal/mol): -1741.206953128
Atomization free energy at 298.15 K (kcal/mol): -1602.8782416591