Molecule SMILES: c1c2c(nc[nH]2)ncn1
Rotational constants A, B, C (GHz): 4.14751, 1.75194, 1.23167
Dipole moment mu (Debye): 5.5774
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 906.1928
Zero-point vibrational energy (Hartree): 0.094975
Internal energy at 0 K (Hartree): -411.87038
Internal energy at 298.15 K (Hartree): -411.864655
Enthalpy at 298.15 K (Hartree): -411.863711
Free energy at 298.15 K (Hartree): -411.900382
Heat capacity at 298.15 K (cal/mol K): 22.734
Atomization energy at 0 K (kcal/mol): -1443.260659856
Atomization energy at 298.15 K (kcal/mol): -1451.2224940481
Atomization enthalpy at 298.15 K (kcal/mol): -1458.333426036
Atomization free energy at 298.15 K (kcal/mol): -1351.968768009