Molecule SMILES: Cc1[nH]cc(c(=O)n1)N
Rotational constants A, B, C (GHz): 3.30039, 1.38752, 0.98384
Dipole moment mu (Debye): 6.7243
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1156.7642
Zero-point vibrational energy (Hartree): 0.125902
Internal energy at 0 K (Hartree): -434.138142
Internal energy at 298.15 K (Hartree): -434.129768
Enthalpy at 298.15 K (Hartree): -434.128824
Free energy at 298.15 K (Hartree): -434.171513
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1622.8694233811
Atomization energy at 298.15 K (kcal/mol): -1631.834644464
Atomization enthalpy at 298.15 K (kcal/mol): -1640.724564467
Atomization free energy at 298.15 K (kcal/mol): -1513.687249944