Molecule SMILES: Cc1cccn1C(=O)N
Rotational constants A, B, C (GHz): 2.6654, 1.63679, 1.03574
Dipole moment mu (Debye): 2.7113
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1116.4363
Zero-point vibrational energy (Hartree): 0.137458
Internal energy at 0 K (Hartree): -418.088157
Internal energy at 298.15 K (Hartree): -418.07985
Enthalpy at 298.15 K (Hartree): -418.078906
Free energy at 298.15 K (Hartree): -418.121019
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1740.1075573601
Atomization energy at 298.15 K (kcal/mol): -1750.0040017991
Atomization enthalpy at 298.15 K (kcal/mol): -1759.4869178071
Atomization free energy at 298.15 K (kcal/mol): -1624.228607875