Molecule SMILES: NC1=CC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.44853, 1.68477, 1.1013
Dipole moment mu (Debye): 5.5304
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1081.4208
Zero-point vibrational energy (Hartree): 0.137785
Internal energy at 0 K (Hartree): -418.016917
Internal energy at 298.15 K (Hartree): -418.009163
Enthalpy at 298.15 K (Hartree): -418.008219
Free energy at 298.15 K (Hartree): -418.049029
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1695.4038162
Atomization energy at 298.15 K (kcal/mol): -1705.647273116
Atomization enthalpy at 298.15 K (kcal/mol): -1715.130189124
Atomization free energy at 298.15 K (kcal/mol): -1579.054234965