Molecule SMILES: Cc1c(=O)c(non1)N
Rotational constants A, B, C (GHz): 2.50827, 1.81594, 1.06069
Dipole moment mu (Debye): 1.909
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1052.3176
Zero-point vibrational energy (Hartree): 0.099757
Internal energy at 0 K (Hartree): -469.967391
Internal energy at 298.15 K (Hartree): -469.959236
Enthalpy at 298.15 K (Hartree): -469.958292
Free energy at 298.15 K (Hartree): -469.999981
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1379.388401273
Atomization energy at 298.15 K (kcal/mol): -1386.71331383
Atomization enthalpy at 298.15 K (kcal/mol): -1394.417241823
Atomization free energy at 298.15 K (kcal/mol): -1282.831081407