Molecule SMILES: COCc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.2072, 1.05048, 0.80752
Dipole moment mu (Debye): 3.5067
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1404.6732
Zero-point vibrational energy (Hartree): 0.148651
Internal energy at 0 K (Hartree): -435.264566
Internal energy at 298.15 K (Hartree): -435.255175
Enthalpy at 298.15 K (Hartree): -435.254231
Free energy at 298.15 K (Hartree): -435.299791
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1701.859001283
Atomization energy at 298.15 K (kcal/mol): -1711.9631512011
Atomization enthalpy at 298.15 K (kcal/mol): -1722.039063214
Atomization free energy at 298.15 K (kcal/mol): -1580.4692677601