Molecule SMILES: CC1NC(=O)C1N1CC1
Rotational constants A, B, C (GHz): 2.22011, 1.67508, 1.1327
Dipole moment mu (Debye): 2.6542
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1121.4805
Zero-point vibrational energy (Hartree): 0.159212
Internal energy at 0 K (Hartree): -419.195671
Internal energy at 298.15 K (Hartree): -419.186779
Enthalpy at 298.15 K (Hartree): -419.185835
Free energy at 298.15 K (Hartree): -419.229585
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1807.230940072
Atomization energy at 298.15 K (kcal/mol): -1818.537397234
Atomization enthalpy at 298.15 K (kcal/mol): -1829.206305252
Atomization free energy at 298.15 K (kcal/mol): -1678.641168283