Molecule SMILES: C1C2OC3OC1C2C=C3
Rotational constants A, B, C (GHz): 2.91863, 2.11162, 1.97778
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 805.3998
Zero-point vibrational energy (Hartree): 0.139655
Internal energy at 0 K (Hartree): -421.815875
Internal energy at 298.15 K (Hartree): -421.810093
Enthalpy at 298.15 K (Hartree): -421.809149
Free energy at 298.15 K (Hartree): -421.845543
Heat capacity at 298.15 K (cal/mol K): 25.51
Atomization energy at 0 K (kcal/mol): -1730.1232616611
Atomization energy at 298.15 K (kcal/mol): -1741.6047938341
Atomization enthalpy at 298.15 K (kcal/mol): -1751.087709842
Atomization free energy at 298.15 K (kcal/mol): -1612.6002385961