Molecule SMILES: Cc1nnc2n1cn[nH]2
Rotational constants A, B, C (GHz): 3.55642, 1.712, 1.16409
Dipole moment mu (Debye): 3.9048
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 974.8993
Zero-point vibrational energy (Hartree): 0.103786
Internal energy at 0 K (Hartree): -429.053846
Internal energy at 298.15 K (Hartree): -429.046825
Enthalpy at 298.15 K (Hartree): -429.04588
Free energy at 298.15 K (Hartree): -429.085257
Heat capacity at 298.15 K (cal/mol K): 26.192
Atomization energy at 0 K (kcal/mol): -1409.440434792
Atomization energy at 298.15 K (kcal/mol): -1417.476942555
Atomization enthalpy at 298.15 K (kcal/mol): -1425.180243039
Atomization free energy at 298.15 K (kcal/mol): -1312.039115321