Molecule SMILES: Cn1cnc(c1N)C#C
Rotational constants A, B, C (GHz): 3.42379, 1.31278, 0.95692
Dipole moment mu (Debye): 4.765
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1184.2195
Zero-point vibrational energy (Hartree): 0.12458
Internal energy at 0 K (Hartree): -396.93442
Internal energy at 298.15 K (Hartree): -396.92549
Enthalpy at 298.15 K (Hartree): -396.924546
Free energy at 298.15 K (Hartree): -396.9679
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1631.707887646
Atomization energy at 298.15 K (kcal/mol): -1640.3248412341
Atomization enthalpy at 298.15 K (kcal/mol): -1649.214761237
Atomization free energy at 298.15 K (kcal/mol): -1522.850136362