Molecule SMILES: OCC1(OC1C#N)C#C
Rotational constants A, B, C (GHz): 2.54632, 1.2303, 0.96281
Dipole moment mu (Debye): 2.9111
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1193.4414
Zero-point vibrational energy (Hartree): 0.097815
Internal energy at 0 K (Hartree): -436.62357
Internal energy at 298.15 K (Hartree): -436.614505
Enthalpy at 298.15 K (Hartree): -436.613561
Free energy at 298.15 K (Hartree): -436.65781
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1461.188591986
Atomization energy at 298.15 K (kcal/mol): -1467.943726371
Atomization enthalpy at 298.15 K (kcal/mol): -1475.647654364
Atomization free energy at 298.15 K (kcal/mol): -1366.282875808