Molecule SMILES: c1cc(nc(c1)N)CO
Rotational constants A, B, C (GHz): 3.55439, 1.14422, 0.8709
Dipole moment mu (Debye): 1.169
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1283.6015
Zero-point vibrational energy (Hartree): 0.137812
Internal energy at 0 K (Hartree): -418.070712
Internal energy at 298.15 K (Hartree): -418.062313
Enthalpy at 298.15 K (Hartree): -418.061368
Free energy at 298.15 K (Hartree): -418.10399
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1729.160662855
Atomization energy at 298.15 K (kcal/mol): -1738.999376466
Atomization enthalpy at 298.15 K (kcal/mol): -1748.481664965
Atomization free energy at 298.15 K (kcal/mol): -1613.542757114