Molecule SMILES: COc1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 2.64956, 1.32667, 0.9314
Dipole moment mu (Debye): 2.6366
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1220.4471
Zero-point vibrational energy (Hartree): 0.124338
Internal energy at 0 K (Hartree): -471.223509
Internal energy at 298.15 K (Hartree): -471.214256
Enthalpy at 298.15 K (Hartree): -471.213312
Free energy at 298.15 K (Hartree): -471.257608
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1539.762131421
Atomization energy at 298.15 K (kcal/mol): -1548.175144584
Atomization enthalpy at 298.15 K (kcal/mol): -1557.065064587
Atomization free energy at 298.15 K (kcal/mol): -1430.7807608641