Molecule SMILES: Cn1nc(c(n1)OC)N
Rotational constants A, B, C (GHz): 2.38356, 1.49529, 0.93153
Dipole moment mu (Debye): 1.1391
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1238.2988
Zero-point vibrational energy (Hartree): 0.136462
Internal energy at 0 K (Hartree): -451.320164
Internal energy at 298.15 K (Hartree): -451.310801
Enthalpy at 298.15 K (Hartree): -451.309857
Free energy at 298.15 K (Hartree): -451.35465
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1588.143075321
Atomization energy at 298.15 K (kcal/mol): -1597.375615238
Atomization enthalpy at 298.15 K (kcal/mol): -1606.858531246
Atomization free energy at 298.15 K (kcal/mol): -1472.6669866141