Molecule SMILES: CNc1c[nH]c(c1N)O
Rotational constants A, B, C (GHz): 3.18782, 1.19724, 0.88163
Dipole moment mu (Debye): 1.2028
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.1677
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1291.6296
Zero-point vibrational energy (Hartree): 0.148068
Internal energy at 0 K (Hartree): -435.274797
Internal energy at 298.15 K (Hartree): -435.26508
Enthalpy at 298.15 K (Hartree): -435.264136
Free energy at 298.15 K (Hartree): -435.30895
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1708.279045862
Atomization energy at 298.15 K (kcal/mol): -1718.178627846
Atomization enthalpy at 298.15 K (kcal/mol): -1728.254539859
Atomization free energy at 298.15 K (kcal/mol): -1586.216622691