Molecule SMILES: C1OCC11C2OC1C=C2
Rotational constants A, B, C (GHz): 3.59277, 1.50195, 1.32833
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 976.2597
Zero-point vibrational energy (Hartree): 0.136593
Internal energy at 0 K (Hartree): -421.743599
Internal energy at 298.15 K (Hartree): -421.736634
Enthalpy at 298.15 K (Hartree): -421.73569
Free energy at 298.15 K (Hartree): -421.775255
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1684.7694211771
Atomization energy at 298.15 K (kcal/mol): -1695.5086102031
Atomization enthalpy at 298.15 K (kcal/mol): -1704.991526211
Atomization free energy at 298.15 K (kcal/mol): -1568.4938860041