Molecule SMILES: COC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.25564, 1.45717, 1.33952
Dipole moment mu (Debye): 1.3695
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1031.8263
Zero-point vibrational energy (Hartree): 0.160306
Internal energy at 0 K (Hartree): -423.005574
Internal energy at 298.15 K (Hartree): -422.997916
Enthalpy at 298.15 K (Hartree): -422.996972
Free energy at 298.15 K (Hartree): -423.037548
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1848.8184715381
Atomization energy at 298.15 K (kcal/mol): -1860.899902315
Atomization enthalpy at 298.15 K (kcal/mol): -1871.5688103331
Atomization free energy at 298.15 K (kcal/mol): -1719.3715224551