Molecule SMILES: C#CC1NC=NC1C#C
Rotational constants A, B, C (GHz): 2.14986, 1.81621, 1.11633
Dipole moment mu (Debye): 2.7139
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1064.2705
Zero-point vibrational energy (Hartree): 0.111916
Internal energy at 0 K (Hartree): -379.599531
Internal energy at 298.15 K (Hartree): -379.591211
Enthalpy at 298.15 K (Hartree): -379.590267
Free energy at 298.15 K (Hartree): -379.632644
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1570.508817403
Atomization energy at 298.15 K (kcal/mol): -1578.620626246
Atomization enthalpy at 298.15 K (kcal/mol): -1586.917550244
Atomization free energy at 298.15 K (kcal/mol): -1468.4143581211