Molecule SMILES: OC1COC1C#CC#N
Rotational constants A, B, C (GHz): 3.79986, 0.81799, 0.72746
Dipole moment mu (Debye): 6.5202
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1483.5789
Zero-point vibrational energy (Hartree): 0.099576
Internal energy at 0 K (Hartree): -436.635543
Internal energy at 298.15 K (Hartree): -436.626604
Enthalpy at 298.15 K (Hartree): -436.62566
Free energy at 298.15 K (Hartree): -436.67092
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1468.7017572431
Atomization energy at 298.15 K (kcal/mol): -1475.535957762
Atomization enthalpy at 298.15 K (kcal/mol): -1483.239885755
Atomization free energy at 298.15 K (kcal/mol): -1374.5095187981