Molecule SMILES: c1(c([nH]nn1)O)N
Rotational constants A, B, C (GHz): 3.91753, 3.48356, 1.8621
Dipole moment mu (Debye): 3.1231
Isotropic polarizability alpha (Bohr^3): 48.08
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 617.8178
Zero-point vibrational energy (Hartree): 0.080656
Internal energy at 0 K (Hartree): -372.741729
Internal energy at 298.15 K (Hartree): -372.735661
Enthalpy at 298.15 K (Hartree): -372.734717
Free energy at 298.15 K (Hartree): -372.771444
Heat capacity at 298.15 K (cal/mol K): 22.185
Atomization energy at 0 K (kcal/mol): -1033.55124863
Atomization energy at 298.15 K (kcal/mol): -1039.51885922
Atomization enthalpy at 298.15 K (kcal/mol): -1045.445054216
Atomization free energy at 298.15 K (kcal/mol): -960.077474838