Molecule SMILES: CC1NC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.59785, 1.95853, 1.31536
Dipole moment mu (Debye): 3.2046
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 936.3432
Zero-point vibrational energy (Hartree): 0.105423
Internal energy at 0 K (Hartree): -341.534879
Internal energy at 298.15 K (Hartree): -341.526726
Enthalpy at 298.15 K (Hartree): -341.525782
Free energy at 298.15 K (Hartree): -341.567232
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1433.787156483
Atomization energy at 298.15 K (kcal/mol): -1441.114579076
Atomization enthalpy at 298.15 K (kcal/mol): -1448.819134578
Atomization free energy at 298.15 K (kcal/mol): -1340.342908766