Molecule SMILES: COc1ccncc1N
Rotational constants A, B, C (GHz): 2.63945, 1.55912, 0.98724
Dipole moment mu (Debye): 3.672
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1160.8691
Zero-point vibrational energy (Hartree): 0.138208
Internal energy at 0 K (Hartree): -418.058531
Internal energy at 298.15 K (Hartree): -418.050426
Enthalpy at 298.15 K (Hartree): -418.049481
Free energy at 298.15 K (Hartree): -418.091031
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1721.5169757261
Atomization energy at 298.15 K (kcal/mol): -1731.5401769831
Atomization enthalpy at 298.15 K (kcal/mol): -1741.022465482
Atomization free energy at 298.15 K (kcal/mol): -1605.410867983