Molecule SMILES: Cn1c(cc(n1)OC)N
Rotational constants A, B, C (GHz): 3.58439, 1.14414, 0.87859
Dipole moment mu (Debye): 2.6846
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1311.0247
Zero-point vibrational energy (Hartree): 0.148109
Internal energy at 0 K (Hartree): -435.27742
Internal energy at 298.15 K (Hartree): -435.267957
Enthalpy at 298.15 K (Hartree): -435.267013
Free energy at 298.15 K (Hartree): -435.31178
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1709.925001969
Atomization energy at 298.15 K (kcal/mol): -1719.9839712391
Atomization enthalpy at 298.15 K (kcal/mol): -1730.059883252
Atomization free energy at 298.15 K (kcal/mol): -1587.9924731611