Molecule SMILES: COc1ccnc(=O)o1
Rotational constants A, B, C (GHz): 3.01084, 1.4408, 0.98053
Dipole moment mu (Debye): 5.1627
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1123.1333
Zero-point vibrational energy (Hartree): 0.100399
Internal energy at 0 K (Hartree): -473.879689
Internal energy at 298.15 K (Hartree): -473.871687
Enthalpy at 298.15 K (Hartree): -473.870743
Free energy at 298.15 K (Hartree): -473.912706
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1485.2297167941
Atomization energy at 298.15 K (kcal/mol): -1492.651265737
Atomization enthalpy at 298.15 K (kcal/mol): -1500.35519373
Atomization free energy at 298.15 K (kcal/mol): -1389.300533437