Molecule SMILES: NC(=O)N1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.27864, 1.15899, 1.05689
Dipole moment mu (Debye): 3.1771
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1150.154
Zero-point vibrational energy (Hartree): 0.1363
Internal energy at 0 K (Hartree): -417.955086
Internal energy at 298.15 K (Hartree): -417.947376
Enthalpy at 298.15 K (Hartree): -417.946432
Free energy at 298.15 K (Hartree): -417.98755
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1656.604307221
Atomization energy at 298.15 K (kcal/mol): -1666.875374533
Atomization enthalpy at 298.15 K (kcal/mol): -1676.358290541
Atomization free energy at 298.15 K (kcal/mol): -1540.475609154