Molecule SMILES: c1c[nH]c(c1C=O)N
Rotational constants A, B, C (GHz): 3.44362, 1.87335, 1.21626
Dipole moment mu (Debye): 5.925
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 920.9895
Zero-point vibrational energy (Hartree): 0.108703
Internal energy at 0 K (Hartree): -378.770454
Internal energy at 298.15 K (Hartree): -378.763148
Enthalpy at 298.15 K (Hartree): -378.762204
Free energy at 298.15 K (Hartree): -378.801846
Heat capacity at 298.15 K (cal/mol K): 27.196
Atomization energy at 0 K (kcal/mol): -1444.936736395
Atomization energy at 298.15 K (kcal/mol): -1452.795031602
Atomization enthalpy at 298.15 K (kcal/mol): -1460.499587104
Atomization free energy at 298.15 K (kcal/mol): -1350.633428857