Molecule SMILES: c1c(nnc(n1)O)N
Rotational constants A, B, C (GHz): 6.05196, 1.64379, 1.2943
Dipole moment mu (Debye): 4.3305
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 857.1968
Zero-point vibrational energy (Hartree): 0.085761
Internal energy at 0 K (Hartree): -410.860843
Internal energy at 298.15 K (Hartree): -410.854421
Enthalpy at 298.15 K (Hartree): -410.853477
Free energy at 298.15 K (Hartree): -410.891253
Heat capacity at 298.15 K (cal/mol K): 24.529
Atomization energy at 0 K (kcal/mol): -1204.448304708
Atomization energy at 298.15 K (kcal/mol): -1211.082957365
Atomization enthalpy at 298.15 K (kcal/mol): -1217.601520857
Atomization free energy at 298.15 K (kcal/mol): -1122.283531266