Molecule SMILES: c1c2c(c[nH]1)NC=NC2
Rotational constants A, B, C (GHz): 3.779, 1.57538, 1.12305
Dipole moment mu (Debye): 3.9803
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1019.4484
Zero-point vibrational energy (Hartree): 0.128815
Internal energy at 0 K (Hartree): -396.974038
Internal energy at 298.15 K (Hartree): -396.966967
Enthalpy at 298.15 K (Hartree): -396.966023
Free energy at 298.15 K (Hartree): -397.005445
Heat capacity at 298.15 K (cal/mol K): 27.967
Atomization energy at 0 K (kcal/mol): -1656.568539208
Atomization energy at 298.15 K (kcal/mol): -1666.352032027
Atomization enthalpy at 298.15 K (kcal/mol): -1675.24195203
Atomization free energy at 298.15 K (kcal/mol): -1546.409961767