Molecule SMILES: N#CC1=CC2NC2C1
Rotational constants A, B, C (GHz): 6.1564, 1.41672, 1.26279
Dipole moment mu (Debye): 5.3831
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 924.2147
Zero-point vibrational energy (Hartree): 0.109594
Internal energy at 0 K (Hartree): -341.583454
Internal energy at 298.15 K (Hartree): -341.577081
Enthalpy at 298.15 K (Hartree): -341.576137
Free energy at 298.15 K (Hartree): -341.613993
Heat capacity at 298.15 K (cal/mol K): 24.441
Atomization energy at 0 K (kcal/mol): -1464.268406158
Atomization energy at 298.15 K (kcal/mol): -1472.7127947711
Atomization enthalpy at 298.15 K (kcal/mol): -1480.417350273
Atomization free energy at 298.15 K (kcal/mol): -1369.685857115