Molecule SMILES: Cn1c(ncn1)NC=N
Rotational constants A, B, C (GHz): 3.54619, 1.12818, 0.86058
Dipole moment mu (Debye): 1.801
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1284.3414
Zero-point vibrational energy (Hartree): 0.126489
Internal energy at 0 K (Hartree): -430.278182
Internal energy at 298.15 K (Hartree): -430.269513
Enthalpy at 298.15 K (Hartree): -430.268569
Free energy at 298.15 K (Hartree): -430.312887
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -1549.870673902
Atomization energy at 298.15 K (kcal/mol): -1558.650152321
Atomization enthalpy at 298.15 K (kcal/mol): -1567.540072324
Atomization free energy at 298.15 K (kcal/mol): -1441.165407305