Molecule SMILES: Cc1c(ncc(=O)o1)N
Rotational constants A, B, C (GHz): 2.98602, 1.48012, 0.99803
Dipole moment mu (Debye): 4.3135
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1368
Electronic spatial extent r2 (Bohr^2): 1120.7298
Zero-point vibrational energy (Hartree): 0.11241
Internal energy at 0 K (Hartree): -453.995733
Internal energy at 298.15 K (Hartree): -453.987481
Enthalpy at 298.15 K (Hartree): -453.986537
Free energy at 298.15 K (Hartree): -454.028594
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1545.777432695
Atomization energy at 298.15 K (kcal/mol): -1553.930657132
Atomization enthalpy at 298.15 K (kcal/mol): -1562.22758113
Atomization free energy at 298.15 K (kcal/mol): -1443.012793801