Molecule SMILES: CN=C1CC(O1)C#C
Rotational constants A, B, C (GHz): 5.80388, 1.15726, 1.06515
Dipole moment mu (Debye): 1.8745
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1113.0377
Zero-point vibrational energy (Hartree): 0.117007
Internal energy at 0 K (Hartree): -362.619302
Internal energy at 298.15 K (Hartree): -362.611101
Enthalpy at 298.15 K (Hartree): -362.610157
Free energy at 298.15 K (Hartree): -362.652453
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1498.691667371
Atomization energy at 298.15 K (kcal/mol): -1506.8775222761
Atomization enthalpy at 298.15 K (kcal/mol): -1515.175073783
Atomization free energy at 298.15 K (kcal/mol): -1399.114774197