Molecule SMILES: Cc1ccnc(c1)C=O
Rotational constants A, B, C (GHz): 3.73421, 1.13846, 0.87721
Dipole moment mu (Debye): 5.4303
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1271.1227
Zero-point vibrational energy (Hartree): 0.124868
Internal energy at 0 K (Hartree): -400.823269
Internal energy at 298.15 K (Hartree): -400.81516
Enthalpy at 298.15 K (Hartree): -400.814216
Free energy at 298.15 K (Hartree): -400.857011
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1722.834744626
Atomization energy at 298.15 K (kcal/mol): -1731.9675106121
Atomization enthalpy at 298.15 K (kcal/mol): -1740.857430615
Atomization free energy at 298.15 K (kcal/mol): -1614.5015908661