Molecule SMILES: c1cc2n(c1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.68672, 1.2965, 1.02856
Dipole moment mu (Debye): 1.0982
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1095.0976
Zero-point vibrational energy (Hartree): 0.126654
Internal energy at 0 K (Hartree): -400.812834
Internal energy at 298.15 K (Hartree): -400.805867
Enthalpy at 298.15 K (Hartree): -400.804923
Free energy at 298.15 K (Hartree): -400.844521
Heat capacity at 298.15 K (cal/mol K): 27.204
Atomization energy at 0 K (kcal/mol): -1716.286688211
Atomization energy at 298.15 K (kcal/mol): -1726.136069475
Atomization enthalpy at 298.15 K (kcal/mol): -1735.025989478
Atomization free energy at 298.15 K (kcal/mol): -1606.664003456