Molecule SMILES: C#CC1OCC=C1C#N
Rotational constants A, B, C (GHz): 2.08861, 1.67942, 1.02471
Dipole moment mu (Debye): 3.272
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1115.6708
Zero-point vibrational energy (Hartree): 0.100105
Internal energy at 0 K (Hartree): -399.52298
Internal energy at 298.15 K (Hartree): -399.514839
Enthalpy at 298.15 K (Hartree): -399.513895
Free energy at 298.15 K (Hartree): -399.556342
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1534.7433144391
Atomization energy at 298.15 K (kcal/mol): -1542.078894649
Atomization enthalpy at 298.15 K (kcal/mol): -1549.782822642
Atomization free energy at 298.15 K (kcal/mol): -1439.542669031