Molecule SMILES: Cc1c(c(=O)[nH]cn1)N
Rotational constants A, B, C (GHz): 2.40286, 1.85415, 1.05445
Dipole moment mu (Debye): 1.3439
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1080.79
Zero-point vibrational energy (Hartree): 0.12651
Internal energy at 0 K (Hartree): -434.149561
Internal energy at 298.15 K (Hartree): -434.141487
Enthalpy at 298.15 K (Hartree): -434.140543
Free energy at 298.15 K (Hartree): -434.182002
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1630.034948652
Atomization energy at 298.15 K (kcal/mol): -1639.188422435
Atomization enthalpy at 298.15 K (kcal/mol): -1648.078342438
Atomization free energy at 298.15 K (kcal/mol): -1520.269191845