Molecule SMILES: Cc1c(c[nH]n1)C(=O)N
Rotational constants A, B, C (GHz): 2.72119, 1.499, 0.98055
Dipole moment mu (Debye): 4.8026
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1145.2485
Zero-point vibrational energy (Hartree): 0.126001
Internal energy at 0 K (Hartree): -434.132711
Internal energy at 298.15 K (Hartree): -434.124214
Enthalpy at 298.15 K (Hartree): -434.12327
Free energy at 298.15 K (Hartree): -434.166207
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1619.461422002
Atomization energy at 298.15 K (kcal/mol): -1628.349459478
Atomization enthalpy at 298.15 K (kcal/mol): -1637.239379481
Atomization free energy at 298.15 K (kcal/mol): -1510.35768719