Molecule SMILES: C1OC2C3OC2C1C=C3
Rotational constants A, B, C (GHz): 2.79083, 2.12828, 1.85487
Dipole moment mu (Debye): 1.2024
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 823.5166
Zero-point vibrational energy (Hartree): 0.139446
Internal energy at 0 K (Hartree): -421.802216
Internal energy at 298.15 K (Hartree): -421.796271
Enthalpy at 298.15 K (Hartree): -421.795327
Free energy at 298.15 K (Hartree): -421.83216
Heat capacity at 298.15 K (cal/mol K): 25.511
Atomization energy at 0 K (kcal/mol): -1721.55211623
Atomization energy at 298.15 K (kcal/mol): -1732.931364436
Atomization enthalpy at 298.15 K (kcal/mol): -1742.414280444
Atomization free energy at 298.15 K (kcal/mol): -1604.202285649