Molecule SMILES: C1OC11C2OC1C=C2
Rotational constants A, B, C (GHz): 4.23095, 2.14194, 1.94166
Dipole moment mu (Debye): 0.3068
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 721.4442
Zero-point vibrational energy (Hartree): 0.107464
Internal energy at 0 K (Hartree): -382.455752
Internal energy at 298.15 K (Hartree): -382.449903
Enthalpy at 298.15 K (Hartree): -382.448958
Free energy at 298.15 K (Hartree): -382.485448
Heat capacity at 298.15 K (cal/mol K): 23.612
Atomization energy at 0 K (kcal/mol): -1408.3335089161
Atomization energy at 298.15 K (kcal/mol): -1417.106712245
Atomization enthalpy at 298.15 K (kcal/mol): -1424.810640238
Atomization free energy at 298.15 K (kcal/mol): -1313.3261362801