Molecule SMILES: c1cnc2c(n1)n[nH]n2
Rotational constants A, B, C (GHz): 4.08874, 1.83544, 1.26678
Dipole moment mu (Debye): 0.0707
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 873.3862
Zero-point vibrational energy (Hartree): 0.083431
Internal energy at 0 K (Hartree): -427.874396
Internal energy at 298.15 K (Hartree): -427.869014
Enthalpy at 298.15 K (Hartree): -427.86807
Free energy at 298.15 K (Hartree): -427.904167
Heat capacity at 298.15 K (cal/mol K): 21.24
Atomization energy at 0 K (kcal/mol): -1297.176564656
Atomization energy at 298.15 K (kcal/mol): -1304.464454182
Atomization enthalpy at 298.15 K (kcal/mol): -1310.982390165
Atomization free energy at 298.15 K (kcal/mol): -1212.117092197