Molecule SMILES: OC1C(OC1C#N)C#C
Rotational constants A, B, C (GHz): 3.98131, 1.05275, 0.8933
Dipole moment mu (Debye): 4.5339
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1229.6525
Zero-point vibrational energy (Hartree): 0.098497
Internal energy at 0 K (Hartree): -436.626311
Internal energy at 298.15 K (Hartree): -436.617524
Enthalpy at 298.15 K (Hartree): -436.61658
Free energy at 298.15 K (Hartree): -436.660761
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1462.9085941551
Atomization energy at 298.15 K (kcal/mol): -1469.838176042
Atomization enthalpy at 298.15 K (kcal/mol): -1477.542104035
Atomization free energy at 298.15 K (kcal/mol): -1368.134654867