Molecule SMILES: Cc1cc(=O)[nH]c(n1)N
Rotational constants A, B, C (GHz): 1.9939, 1.84344, 0.96427
Dipole moment mu (Debye): 4.1856
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1170.3917
Zero-point vibrational energy (Hartree): 0.126222
Internal energy at 0 K (Hartree): -434.160842
Internal energy at 298.15 K (Hartree): -434.152674
Enthalpy at 298.15 K (Hartree): -434.15173
Free energy at 298.15 K (Hartree): -434.193423
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -1637.113877681
Atomization energy at 298.15 K (kcal/mol): -1646.208365618
Atomization enthalpy at 298.15 K (kcal/mol): -1655.098285621
Atomization free energy at 298.15 K (kcal/mol): -1527.435972134