Molecule SMILES: C1CC1NC(=O)N2CC2
Rotational constants A, B, C (GHz): 5.00033, 0.86782, 0.79666
Dipole moment mu (Debye): 2.5812
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1473.8372
Zero-point vibrational energy (Hartree): 0.159406
Internal energy at 0 K (Hartree): -419.196671
Internal energy at 298.15 K (Hartree): -419.187582
Enthalpy at 298.15 K (Hartree): -419.186638
Free energy at 298.15 K (Hartree): -419.232357
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1807.858449072
Atomization energy at 298.15 K (kcal/mol): -1819.041286961
Atomization enthalpy at 298.15 K (kcal/mol): -1829.710194979
Atomization free energy at 298.15 K (kcal/mol): -1680.380623231