Molecule SMILES: Cc1c(c(=O)cn[nH]1)N
Rotational constants A, B, C (GHz): 2.34, 1.86369, 1.04539
Dipole moment mu (Debye): 5.5392
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1087.2401
Zero-point vibrational energy (Hartree): 0.12629
Internal energy at 0 K (Hartree): -434.106016
Internal energy at 298.15 K (Hartree): -434.097821
Enthalpy at 298.15 K (Hartree): -434.096877
Free energy at 298.15 K (Hartree): -434.138614
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1602.7100692471
Atomization energy at 298.15 K (kcal/mol): -1611.7876144411
Atomization enthalpy at 298.15 K (kcal/mol): -1620.677534444
Atomization free energy at 298.15 K (kcal/mol): -1493.042831353