Molecule SMILES: Cn1c(c(nc1N)O)N
Rotational constants A, B, C (GHz): 2.38639, 1.64211, 0.98578
Dipole moment mu (Debye): 2.0494
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1157.5339
Zero-point vibrational energy (Hartree): 0.137153
Internal energy at 0 K (Hartree): -451.358957
Internal energy at 298.15 K (Hartree): -451.34947
Enthalpy at 298.15 K (Hartree): -451.348526
Free energy at 298.15 K (Hartree): -451.392789
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1612.486031958
Atomization energy at 298.15 K (kcal/mol): -1621.640760759
Atomization enthalpy at 298.15 K (kcal/mol): -1631.123676767
Atomization free energy at 298.15 K (kcal/mol): -1496.599552365