Molecule SMILES: Cc1cncc(=O)o1
Rotational constants A, B, C (GHz): 3.70029, 2.05157, 1.33071
Dipole moment mu (Debye): 3.5539
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 861.3318
Zero-point vibrational energy (Hartree): 0.095786
Internal energy at 0 K (Hartree): -398.65257
Internal energy at 298.15 K (Hartree): -398.645822
Enthalpy at 298.15 K (Hartree): -398.644878
Free energy at 298.15 K (Hartree): -398.683605
Heat capacity at 298.15 K (cal/mol K): 24.702
Atomization energy at 0 K (kcal/mol): -1383.2344039341
Atomization energy at 298.15 K (kcal/mol): -1390.5542964191
Atomization enthalpy at 298.15 K (kcal/mol): -1397.665855916
Atomization free energy at 298.15 K (kcal/mol): -1295.444639816