Molecule SMILES: Cc1c(c(ncn1)N)N
Rotational constants A, B, C (GHz): 2.43044, 1.82324, 1.05205
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1102.5732
Zero-point vibrational energy (Hartree): 0.138847
Internal energy at 0 K (Hartree): -414.261011
Internal energy at 298.15 K (Hartree): -414.25273
Enthalpy at 298.15 K (Hartree): -414.251786
Free energy at 298.15 K (Hartree): -414.293442
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1687.699888207
Atomization energy at 298.15 K (kcal/mol): -1697.612020371
Atomization enthalpy at 298.15 K (kcal/mol): -1707.094936379
Atomization free energy at 298.15 K (kcal/mol): -1571.1902921771