Molecule SMILES: Cc1cc(nc(n1)O)N
Rotational constants A, B, C (GHz): 2.04224, 1.82235, 0.96915
Dipole moment mu (Debye): 3.0462
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1168.5738
Zero-point vibrational energy (Hartree): 0.126181
Internal energy at 0 K (Hartree): -434.160188
Internal energy at 298.15 K (Hartree): -434.152002
Enthalpy at 298.15 K (Hartree): -434.151058
Free energy at 298.15 K (Hartree): -434.192893
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1636.703486795
Atomization energy at 298.15 K (kcal/mol): -1645.78667957
Atomization enthalpy at 298.15 K (kcal/mol): -1654.676599573
Atomization free energy at 298.15 K (kcal/mol): -1527.1033923641