Molecule SMILES: OC(C#C)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.34945, 1.15027, 1.04899
Dipole moment mu (Debye): 1.6833
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1145.9907
Zero-point vibrational energy (Hartree): 0.100421
Internal energy at 0 K (Hartree): -436.665843
Internal energy at 298.15 K (Hartree): -436.657717
Enthalpy at 298.15 K (Hartree): -436.656773
Free energy at 298.15 K (Hartree): -436.699292
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1487.7152799431
Atomization energy at 298.15 K (kcal/mol): -1495.0596452791
Atomization enthalpy at 298.15 K (kcal/mol): -1502.763573272
Atomization free energy at 298.15 K (kcal/mol): -1392.3132041461