Molecule SMILES: c1c(c(no1)N)NC=N
Rotational constants A, B, C (GHz): 3.16138, 1.2845, 0.91636
Dipole moment mu (Debye): 4.7911
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1193.5221
Zero-point vibrational energy (Hartree): 0.114657
Internal energy at 0 K (Hartree): -450.115915
Internal energy at 298.15 K (Hartree): -450.107866
Enthalpy at 298.15 K (Hartree): -450.106921
Free energy at 298.15 K (Hartree): -450.148756
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1460.317609494
Atomization energy at 298.15 K (kcal/mol): -1468.597590749
Atomization enthalpy at 298.15 K (kcal/mol): -1476.893887238
Atomization free energy at 298.15 K (kcal/mol): -1357.180230254