Molecule SMILES: C1CC2OC1OCC=C2
Rotational constants A, B, C (GHz): 2.43951, 1.98889, 1.5106
Dipole moment mu (Debye): 2.3301
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 950.1547
Zero-point vibrational energy (Hartree): 0.162594
Internal energy at 0 K (Hartree): -423.03534
Internal energy at 298.15 K (Hartree): -423.028262
Enthalpy at 298.15 K (Hartree): -423.027318
Free energy at 298.15 K (Hartree): -423.066749
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1867.4969044321
Atomization energy at 298.15 K (kcal/mol): -1879.942290429
Atomization enthalpy at 298.15 K (kcal/mol): -1890.611198447
Atomization free energy at 298.15 K (kcal/mol): -1737.695412764