Molecule SMILES: Cc1c(nn[nH]1)NC=N
Rotational constants A, B, C (GHz): 3.03097, 1.37558, 0.98646
Dipole moment mu (Debye): 2.7213
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1153.269
Zero-point vibrational energy (Hartree): 0.126543
Internal energy at 0 K (Hartree): -430.255405
Internal energy at 298.15 K (Hartree): -430.247102
Enthalpy at 298.15 K (Hartree): -430.246157
Free energy at 298.15 K (Hartree): -430.288927
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1535.577901409
Atomization energy at 298.15 K (kcal/mol): -1544.587048122
Atomization enthalpy at 298.15 K (kcal/mol): -1553.476340616
Atomization free energy at 298.15 K (kcal/mol): -1426.130291665