Molecule SMILES: OC1(COC1C#N)C#C
Rotational constants A, B, C (GHz): 2.61895, 1.3101, 1.14499
Dipole moment mu (Debye): 4.5496
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1090.6144
Zero-point vibrational energy (Hartree): 0.098257
Internal energy at 0 K (Hartree): -436.626136
Internal energy at 298.15 K (Hartree): -436.617365
Enthalpy at 298.15 K (Hartree): -436.616421
Free energy at 298.15 K (Hartree): -436.660161
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1462.79878008
Atomization energy at 298.15 K (kcal/mol): -1469.738402111
Atomization enthalpy at 298.15 K (kcal/mol): -1477.442330104
Atomization free energy at 298.15 K (kcal/mol): -1367.7581494671