Molecule SMILES: NC(=O)N1CC2CC1C2
Rotational constants A, B, C (GHz): 3.50559, 1.32761, 1.14402
Dipole moment mu (Debye): 3.6294
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1109.2541
Zero-point vibrational energy (Hartree): 0.162542
Internal energy at 0 K (Hartree): -419.22966
Internal energy at 298.15 K (Hartree): -419.222021
Enthalpy at 298.15 K (Hartree): -419.221077
Free energy at 298.15 K (Hartree): -419.261996
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1828.559343473
Atomization energy at 298.15 K (kcal/mol): -1840.652069412
Atomization enthalpy at 298.15 K (kcal/mol): -1851.32097743
Atomization free energy at 298.15 K (kcal/mol): -1698.979362482