Molecule SMILES: Cc1nccn1C(=O)C
Rotational constants A, B, C (GHz): 2.69292, 1.62179, 1.02501
Dipole moment mu (Debye): 3.1339
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1128.9407
Zero-point vibrational energy (Hartree): 0.136138
Internal energy at 0 K (Hartree): -418.083545
Internal energy at 298.15 K (Hartree): -418.075087
Enthalpy at 298.15 K (Hartree): -418.074142
Free energy at 298.15 K (Hartree): -418.116783
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1737.2134858521
Atomization energy at 298.15 K (kcal/mol): -1747.0151764321
Atomization enthalpy at 298.15 K (kcal/mol): -1756.497464931
Atomization free energy at 298.15 K (kcal/mol): -1621.570479751