Molecule SMILES: NC(=O)C12CC1C1CN21
Rotational constants A, B, C (GHz): 3.35309, 1.45776, 1.17216
Dipole moment mu (Debye): 3.1569
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1048.4264
Zero-point vibrational energy (Hartree): 0.136513
Internal energy at 0 K (Hartree): -417.958239
Internal energy at 298.15 K (Hartree): -417.950439
Enthalpy at 298.15 K (Hartree): -417.949495
Free energy at 298.15 K (Hartree): -417.990439
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1658.582843098
Atomization energy at 298.15 K (kcal/mol): -1668.7974346
Atomization enthalpy at 298.15 K (kcal/mol): -1678.280350608
Atomization free energy at 298.15 K (kcal/mol): -1542.288482655