Molecule SMILES: CC1NC1C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.27394, 1.0373, 1.01015
Dipole moment mu (Debye): 4.1911
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1293.5369
Zero-point vibrational energy (Hartree): 0.158909
Internal energy at 0 K (Hartree): -419.177346
Internal energy at 298.15 K (Hartree): -419.168281
Enthalpy at 298.15 K (Hartree): -419.167337
Free energy at 298.15 K (Hartree): -419.211876
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1795.731837647
Atomization energy at 298.15 K (kcal/mol): -1806.929735752
Atomization enthalpy at 298.15 K (kcal/mol): -1817.59864377
Atomization free energy at 298.15 K (kcal/mol): -1667.528611402