Molecule SMILES: c1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.70737, 3.52573, 1.82466
Dipole moment mu (Debye): 1.8025
Isotropic polarizability alpha (Bohr^3): 51.68
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 640.9807
Zero-point vibrational energy (Hartree): 0.09253
Internal energy at 0 K (Hartree): -356.725069
Internal energy at 298.15 K (Hartree): -356.718674
Enthalpy at 298.15 K (Hartree): -356.71773
Free energy at 298.15 K (Hartree): -356.755109
Heat capacity at 298.15 K (cal/mol K): 23.537
Atomization energy at 0 K (kcal/mol): -1171.701120034
Atomization energy at 298.15 K (kcal/mol): -1178.352715434
Atomization enthalpy at 298.15 K (kcal/mol): -1184.871906435
Atomization free energy at 298.15 K (kcal/mol): -1092.0539127