Molecule SMILES: COc1ccnc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.02359, 1.38168, 0.95415
Dipole moment mu (Debye): 6.5074
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1159.8147
Zero-point vibrational energy (Hartree): 0.114091
Internal energy at 0 K (Hartree): -454.004159
Internal energy at 298.15 K (Hartree): -453.996412
Enthalpy at 298.15 K (Hartree): -453.995468
Free energy at 298.15 K (Hartree): -454.036765
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1551.0648235291
Atomization energy at 298.15 K (kcal/mol): -1559.534940011
Atomization enthalpy at 298.15 K (kcal/mol): -1567.831864009
Atomization free energy at 298.15 K (kcal/mol): -1448.14016984