Molecule SMILES: Cc1c[nH]c(=O)c(n1)N
Rotational constants A, B, C (GHz): 3.14618, 1.42271, 0.98584
Dipole moment mu (Debye): 1.6968
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1152.9201
Zero-point vibrational energy (Hartree): 0.12603
Internal energy at 0 K (Hartree): -434.149884
Internal energy at 298.15 K (Hartree): -434.141604
Enthalpy at 298.15 K (Hartree): -434.14066
Free energy at 298.15 K (Hartree): -434.182412
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1630.237634059
Atomization energy at 298.15 K (kcal/mol): -1639.261840988
Atomization enthalpy at 298.15 K (kcal/mol): -1648.151760991
Atomization free energy at 298.15 K (kcal/mol): -1520.526470535