Molecule SMILES: c1cc(=O)nccc1N
Rotational constants A, B, C (GHz): 3.31793, 1.35453, 1.02425
Dipole moment mu (Debye): 6.9879
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1113.6467
Zero-point vibrational energy (Hartree): 0.114479
Internal energy at 0 K (Hartree): -416.850129
Internal energy at 298.15 K (Hartree): -416.842541
Enthalpy at 298.15 K (Hartree): -416.841597
Free energy at 298.15 K (Hartree): -416.882199
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1591.085465022
Atomization energy at 298.15 K (kcal/mol): -1599.655982944
Atomization enthalpy at 298.15 K (kcal/mol): -1607.952906942
Atomization free energy at 298.15 K (kcal/mol): -1488.080490181