Molecule SMILES: CC12NCC1=CCC2=O
Rotational constants A, B, C (GHz): 2.36521, 1.77862, 1.389
Dipole moment mu (Debye): 2.546
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1005.0913
Zero-point vibrational energy (Hartree): 0.147739
Internal energy at 0 K (Hartree): -401.92984
Internal energy at 298.15 K (Hartree): -401.921708
Enthalpy at 298.15 K (Hartree): -401.920764
Free energy at 298.15 K (Hartree): -401.962428
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1789.3663863511
Atomization energy at 298.15 K (kcal/mol): -1800.2618251181
Atomization enthalpy at 298.15 K (kcal/mol): -1810.337737131
Atomization free energy at 298.15 K (kcal/mol): -1666.938125433