Molecule SMILES: Cc1c(c(=O)cno1)N
Rotational constants A, B, C (GHz): 2.3537, 1.86981, 1.0501
Dipole moment mu (Debye): 3.5877
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1070.3081
Zero-point vibrational energy (Hartree): 0.11242
Internal energy at 0 K (Hartree): -453.948262
Internal energy at 298.15 K (Hartree): -453.940072
Enthalpy at 298.15 K (Hartree): -453.939128
Free energy at 298.15 K (Hartree): -453.98108
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1515.9889529561
Atomization energy at 298.15 K (kcal/mol): -1524.181082951
Atomization enthalpy at 298.15 K (kcal/mol): -1532.478006949
Atomization free energy at 298.15 K (kcal/mol): -1413.197331175