Molecule SMILES: N#CC1=CC2NC1C=C2
Rotational constants A, B, C (GHz): 3.91731, 1.32233, 1.24746
Dipole moment mu (Debye): 3.6864
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1008.0459
Zero-point vibrational energy (Hartree): 0.115946
Internal energy at 0 K (Hartree): -379.656042
Internal energy at 298.15 K (Hartree): -379.64952
Enthalpy at 298.15 K (Hartree): -379.648575
Free energy at 298.15 K (Hartree): -379.686981
Heat capacity at 298.15 K (cal/mol K): 26.285
Atomization energy at 0 K (kcal/mol): -1605.969978502
Atomization energy at 298.15 K (kcal/mol): -1615.210048527
Atomization enthalpy at 298.15 K (kcal/mol): -1623.506345016
Atomization free energy at 298.15 K (kcal/mol): -1502.511314654