Molecule SMILES: c1c(ncc(n1)O)N
Rotational constants A, B, C (GHz): 5.94363, 1.58792, 1.25456
Dipole moment mu (Debye): 2.0576
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 891.1098
Zero-point vibrational energy (Hartree): 0.098125
Internal energy at 0 K (Hartree): -394.841434
Internal energy at 298.15 K (Hartree): -394.834926
Enthalpy at 298.15 K (Hartree): -394.833982
Free energy at 298.15 K (Hartree): -394.87181
Heat capacity at 298.15 K (cal/mol K): 25.337
Atomization energy at 0 K (kcal/mol): -1340.873153871
Atomization energy at 298.15 K (kcal/mol): -1348.343021007
Atomization enthalpy at 298.15 K (kcal/mol): -1355.454580504
Atomization free energy at 298.15 K (kcal/mol): -1252.309671156