Molecule SMILES: O=CCOC(C#C)C#N
Rotational constants A, B, C (GHz): 2.81888, 0.8686, 0.68818
Dipole moment mu (Debye): 3.4991
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1524.2607
Zero-point vibrational energy (Hartree): 0.096196
Internal energy at 0 K (Hartree): -436.636982
Internal energy at 298.15 K (Hartree): -436.627297
Enthalpy at 298.15 K (Hartree): -436.626353
Free energy at 298.15 K (Hartree): -436.673151
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1469.6047426941
Atomization energy at 298.15 K (kcal/mol): -1475.970821499
Atomization enthalpy at 298.15 K (kcal/mol): -1483.674749492
Atomization free energy at 298.15 K (kcal/mol): -1375.909491377