Molecule SMILES: Cc1c[nH]nc(c1=O)N
Rotational constants A, B, C (GHz): 2.43416, 1.81516, 1.04696
Dipole moment mu (Debye): 3.7742
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1091.0256
Zero-point vibrational energy (Hartree): 0.126172
Internal energy at 0 K (Hartree): -434.115984
Internal energy at 298.15 K (Hartree): -434.107719
Enthalpy at 298.15 K (Hartree): -434.106775
Free energy at 298.15 K (Hartree): -434.14853
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1608.965078959
Atomization energy at 298.15 K (kcal/mol): -1617.998698523
Atomization enthalpy at 298.15 K (kcal/mol): -1626.888618526
Atomization free energy at 298.15 K (kcal/mol): -1499.265210597