Molecule SMILES: N#CC1=NC2C3CN1C23
Rotational constants A, B, C (GHz): 4.43476, 1.43461, 1.25804
Dipole moment mu (Debye): 5.4804
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 955.4521
Zero-point vibrational energy (Hartree): 0.103273
Internal energy at 0 K (Hartree): -395.681377
Internal energy at 298.15 K (Hartree): -395.67505
Enthalpy at 298.15 K (Hartree): -395.674106
Free energy at 298.15 K (Hartree): -395.712148
Heat capacity at 298.15 K (cal/mol K): 24.924
Atomization energy at 0 K (kcal/mol): -1473.263747673
Atomization energy at 298.15 K (kcal/mol): -1481.7370017
Atomization enthalpy at 298.15 K (kcal/mol): -1489.440929693
Atomization free energy at 298.15 K (kcal/mol): -1376.07703628