Molecule SMILES: Cn1c(c(nc1O)N)N
Rotational constants A, B, C (GHz): 2.43096, 1.62328, 0.98767
Dipole moment mu (Debye): 1.2935
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1157.6874
Zero-point vibrational energy (Hartree): 0.137347
Internal energy at 0 K (Hartree): -451.358331
Internal energy at 298.15 K (Hartree): -451.348852
Enthalpy at 298.15 K (Hartree): -451.347908
Free energy at 298.15 K (Hartree): -451.392318
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1612.093211324
Atomization energy at 298.15 K (kcal/mol): -1621.252960197
Atomization enthalpy at 298.15 K (kcal/mol): -1630.735876205
Atomization free energy at 298.15 K (kcal/mol): -1496.303995626