Molecule SMILES: Cc1cccnc1C=O
Rotational constants A, B, C (GHz): 3.01596, 1.51378, 1.01408
Dipole moment mu (Debye): 3.4688
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1115.8404
Zero-point vibrational energy (Hartree): 0.125512
Internal energy at 0 K (Hartree): -400.827487
Internal energy at 298.15 K (Hartree): -400.81976
Enthalpy at 298.15 K (Hartree): -400.818816
Free energy at 298.15 K (Hartree): -400.859788
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1725.4815775881
Atomization energy at 298.15 K (kcal/mol): -1734.854052012
Atomization enthalpy at 298.15 K (kcal/mol): -1743.743972015
Atomization free energy at 298.15 K (kcal/mol): -1616.244183359