Molecule SMILES: C(c1c([nH]nn1)N)O
Rotational constants A, B, C (GHz): 3.53946, 1.9046, 1.2978
Dipole moment mu (Debye): 4.445
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 884.2355
Zero-point vibrational energy (Hartree): 0.109337
Internal energy at 0 K (Hartree): -412.029119
Internal energy at 298.15 K (Hartree): -412.021764
Enthalpy at 298.15 K (Hartree): -412.02082
Free energy at 298.15 K (Hartree): -412.060712
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1309.700389278
Atomization energy at 298.15 K (kcal/mol): -1317.526681526
Atomization enthalpy at 298.15 K (kcal/mol): -1325.231237028
Atomization free energy at 298.15 K (kcal/mol): -1214.906997211