Molecule SMILES: Cc1c(ncc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.00092, 1.43081, 0.97709
Dipole moment mu (Debye): 4.685
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1428
Electronic spatial extent r2 (Bohr^2): 1152.2989
Zero-point vibrational energy (Hartree): 0.125828
Internal energy at 0 K (Hartree): -434.131536
Internal energy at 298.15 K (Hartree): -434.123282
Enthalpy at 298.15 K (Hartree): -434.122338
Free energy at 298.15 K (Hartree): -434.16423
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1618.724098927
Atomization energy at 298.15 K (kcal/mol): -1627.7646210901
Atomization enthalpy at 298.15 K (kcal/mol): -1636.654541093
Atomization free energy at 298.15 K (kcal/mol): -1509.117101897