Molecule SMILES: Cc1cnc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.14091, 1.41337, 0.98369
Dipole moment mu (Debye): 1.6708
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1177.711
Zero-point vibrational energy (Hartree): 0.138513
Internal energy at 0 K (Hartree): -414.261292
Internal energy at 298.15 K (Hartree): -414.25299
Enthalpy at 298.15 K (Hartree): -414.252046
Free energy at 298.15 K (Hartree): -414.293884
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1687.876218236
Atomization energy at 298.15 K (kcal/mol): -1697.775172711
Atomization enthalpy at 298.15 K (kcal/mol): -1707.258088719
Atomization free energy at 298.15 K (kcal/mol): -1571.467651155