Molecule SMILES: Cc1ccn(n1)C=O
Rotational constants A, B, C (GHz): 5.02751, 1.50509, 1.1667
Dipole moment mu (Debye): 4.3022
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 976.5439
Zero-point vibrational energy (Hartree): 0.107864
Internal energy at 0 K (Hartree): -378.765796
Internal energy at 298.15 K (Hartree): -378.758667
Enthalpy at 298.15 K (Hartree): -378.757723
Free energy at 298.15 K (Hartree): -378.797414
Heat capacity at 298.15 K (cal/mol K): 25.568
Atomization energy at 0 K (kcal/mol): -1442.013799473
Atomization energy at 298.15 K (kcal/mol): -1449.983163773
Atomization enthalpy at 298.15 K (kcal/mol): -1457.687719275
Atomization free energy at 298.15 K (kcal/mol): -1347.852308969