Molecule SMILES: C1OC2C=CC3OC1C23
Rotational constants A, B, C (GHz): 2.61641, 2.33511, 1.59714
Dipole moment mu (Debye): 1.4435
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 855.1659
Zero-point vibrational energy (Hartree): 0.139483
Internal energy at 0 K (Hartree): -421.818007
Internal energy at 298.15 K (Hartree): -421.811805
Enthalpy at 298.15 K (Hartree): -421.810861
Free energy at 298.15 K (Hartree): -421.848611
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1731.4611108491
Atomization energy at 298.15 K (kcal/mol): -1742.679089242
Atomization enthalpy at 298.15 K (kcal/mol): -1752.16200525
Atomization free energy at 298.15 K (kcal/mol): -1614.5254362081