Molecule SMILES: NC(=O)C1CN1C1CC1
Rotational constants A, B, C (GHz): 2.97108, 1.10413, 0.98845
Dipole moment mu (Debye): 2.7895
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1280.6874
Zero-point vibrational energy (Hartree): 0.159005
Internal energy at 0 K (Hartree): -419.193316
Internal energy at 298.15 K (Hartree): -419.184213
Enthalpy at 298.15 K (Hartree): -419.183269
Free energy at 298.15 K (Hartree): -419.227655
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1805.753156377
Atomization energy at 298.15 K (kcal/mol): -1816.92720914
Atomization enthalpy at 298.15 K (kcal/mol): -1827.596117158
Atomization free energy at 298.15 K (kcal/mol): -1677.430075913