Molecule SMILES: CNC1=CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.25801, 1.26438, 0.97112
Dipole moment mu (Debye): 7.1007
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1202.3524
Zero-point vibrational energy (Hartree): 0.136979
Internal energy at 0 K (Hartree): -418.021482
Internal energy at 298.15 K (Hartree): -418.013227
Enthalpy at 298.15 K (Hartree): -418.012283
Free energy at 298.15 K (Hartree): -418.054445
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1698.268394785
Atomization energy at 298.15 K (kcal/mol): -1708.197469692
Atomization enthalpy at 298.15 K (kcal/mol): -1717.6803857
Atomization free energy at 298.15 K (kcal/mol): -1582.452823709