Molecule SMILES: c1(c(nn[nH]1)O)N
Rotational constants A, B, C (GHz): 3.76089, 3.57458, 1.84744
Dipole moment mu (Debye): 3.3198
Isotropic polarizability alpha (Bohr^3): 48.39
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 621.7331
Zero-point vibrational energy (Hartree): 0.080403
Internal energy at 0 K (Hartree): -372.742461
Internal energy at 298.15 K (Hartree): -372.736144
Enthalpy at 298.15 K (Hartree): -372.7352
Free energy at 298.15 K (Hartree): -372.772777
Heat capacity at 298.15 K (cal/mol K): 22.468
Atomization energy at 0 K (kcal/mol): -1034.010585218
Atomization energy at 298.15 K (kcal/mol): -1039.821946067
Atomization enthalpy at 298.15 K (kcal/mol): -1045.748141063
Atomization free energy at 298.15 K (kcal/mol): -960.913944335