Molecule SMILES: Cc1cc(=O)c(c[nH]1)N
Rotational constants A, B, C (GHz): 3.25812, 1.32618, 0.94906
Dipole moment mu (Debye): 5.9383
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1204.7378
Zero-point vibrational energy (Hartree): 0.137786
Internal energy at 0 K (Hartree): -418.078636
Internal energy at 298.15 K (Hartree): -418.0702
Enthalpy at 298.15 K (Hartree): -418.069256
Free energy at 298.15 K (Hartree): -418.111475
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1734.1330441711
Atomization energy at 298.15 K (kcal/mol): -1743.948539949
Atomization enthalpy at 298.15 K (kcal/mol): -1753.431455957
Atomization free energy at 298.15 K (kcal/mol): -1618.239661979