Molecule SMILES: c1cc2n(c1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.06994, 1.76589, 1.1367
Dipole moment mu (Debye): 2.6838
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1017.6188
Zero-point vibrational energy (Hartree): 0.127607
Internal energy at 0 K (Hartree): -400.833847
Internal energy at 298.15 K (Hartree): -400.826951
Enthalpy at 298.15 K (Hartree): -400.826007
Free energy at 298.15 K (Hartree): -400.865546
Heat capacity at 298.15 K (cal/mol K): 26.716
Atomization energy at 0 K (kcal/mol): -1729.4725348281
Atomization energy at 298.15 K (kcal/mol): -1739.366469231
Atomization enthalpy at 298.15 K (kcal/mol): -1748.256389234
Atomization free energy at 298.15 K (kcal/mol): -1619.8573801811