Molecule SMILES: c1(nc([nH]n1)O)N
Rotational constants A, B, C (GHz): 7.47368, 2.23003, 1.7205
Dipole moment mu (Debye): 1.5351
Isotropic polarizability alpha (Bohr^3): 47.65
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 659.8389
Zero-point vibrational energy (Hartree): 0.081297
Internal energy at 0 K (Hartree): -372.785072
Internal energy at 298.15 K (Hartree): -372.779053
Enthalpy at 298.15 K (Hartree): -372.778109
Free energy at 298.15 K (Hartree): -372.814504
Heat capacity at 298.15 K (cal/mol K): 22.521
Atomization energy at 0 K (kcal/mol): -1060.749371217
Atomization energy at 298.15 K (kcal/mol): -1066.747729748
Atomization enthalpy at 298.15 K (kcal/mol): -1072.673924744
Atomization free energy at 298.15 K (kcal/mol): -987.098012378