Molecule SMILES: c1nnc2n1nn[nH]2
Rotational constants A, B, C (GHz): 5.91908, 2.36995, 1.69235
Dipole moment mu (Debye): 2.5774
Isotropic polarizability alpha (Bohr^3): 53.07
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 658.3069
Zero-point vibrational energy (Hartree): 0.063788
Internal energy at 0 K (Hartree): -405.766982
Internal energy at 298.15 K (Hartree): -405.761896
Enthalpy at 298.15 K (Hartree): -405.760952
Free energy at 298.15 K (Hartree): -405.796082
Heat capacity at 298.15 K (cal/mol K): 19.148
Atomization energy at 0 K (kcal/mol): -985.017192534
Atomization energy at 298.15 K (kcal/mol): -990.712464218
Atomization enthalpy at 298.15 K (kcal/mol): -996.0450357
Atomization free energy at 298.15 K (kcal/mol): -915.041153908