Molecule SMILES: Cc1nc(cc(n1)O)N
Rotational constants A, B, C (GHz): 1.9973, 1.85549, 0.96806
Dipole moment mu (Debye): 1.6825
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1167.8015
Zero-point vibrational energy (Hartree): 0.125905
Internal energy at 0 K (Hartree): -434.160089
Internal energy at 298.15 K (Hartree): -434.151784
Enthalpy at 298.15 K (Hartree): -434.15084
Free energy at 298.15 K (Hartree): -434.193533
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1636.6413634041
Atomization energy at 298.15 K (kcal/mol): -1645.649882608
Atomization enthalpy at 298.15 K (kcal/mol): -1654.539802611
Atomization free energy at 298.15 K (kcal/mol): -1527.504998124