Molecule SMILES: CC1OC1(CC#C)C#N
Rotational constants A, B, C (GHz): 2.22777, 1.33199, 0.96331
Dipole moment mu (Debye): 4.2528
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1240.8408
Zero-point vibrational energy (Hartree): 0.120814
Internal energy at 0 K (Hartree): -400.705384
Internal energy at 298.15 K (Hartree): -400.695873
Enthalpy at 298.15 K (Hartree): -400.694929
Free energy at 298.15 K (Hartree): -400.740195
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1648.860846161
Atomization energy at 298.15 K (kcal/mol): -1657.113844529
Atomization enthalpy at 298.15 K (kcal/mol): -1666.003764532
Atomization free energy at 298.15 K (kcal/mol): -1541.1984995221