Molecule SMILES: O=CN1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.09959, 1.28609, 1.05952
Dipole moment mu (Debye): 5.5685
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1113.6811
Zero-point vibrational energy (Hartree): 0.112068
Internal energy at 0 K (Hartree): -453.949293
Internal energy at 298.15 K (Hartree): -453.941021
Enthalpy at 298.15 K (Hartree): -453.940077
Free energy at 298.15 K (Hartree): -453.98275
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1516.6359147351
Atomization energy at 298.15 K (kcal/mol): -1524.776588992
Atomization enthalpy at 298.15 K (kcal/mol): -1533.07351299
Atomization free energy at 298.15 K (kcal/mol): -1414.2452712051