Molecule SMILES: CN1CC(O)(C#C)C1=N
Rotational constants A, B, C (GHz): 2.60853, 1.23321, 1.17524
Dipole moment mu (Debye): 2.7743
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1164.7856
Zero-point vibrational energy (Hartree): 0.133296
Internal energy at 0 K (Hartree): -417.954574
Internal energy at 298.15 K (Hartree): -417.944817
Enthalpy at 298.15 K (Hartree): -417.943872
Free energy at 298.15 K (Hartree): -417.989346
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -1656.283022613
Atomization energy at 298.15 K (kcal/mol): -1665.269579002
Atomization enthalpy at 298.15 K (kcal/mol): -1674.751867501
Atomization free energy at 298.15 K (kcal/mol): -1541.602615318