Molecule SMILES: OC1CC2COC1C=C2
Rotational constants A, B, C (GHz): 2.62798, 1.71441, 1.69463
Dipole moment mu (Debye): 2.2694
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 930.0943
Zero-point vibrational energy (Hartree): 0.162722
Internal energy at 0 K (Hartree): -423.033788
Internal energy at 298.15 K (Hartree): -423.026775
Enthalpy at 298.15 K (Hartree): -423.025831
Free energy at 298.15 K (Hartree): -423.064839
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1866.5230104641
Atomization energy at 298.15 K (kcal/mol): -1879.0091845461
Atomization enthalpy at 298.15 K (kcal/mol): -1889.678092564
Atomization free energy at 298.15 K (kcal/mol): -1736.4968705741