Molecule SMILES: CN1C(=O)CC(N)C1=O
Rotational constants A, B, C (GHz): 2.44464, 1.59901, 1.01225
Dipole moment mu (Debye): 0.6177
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1140.273
Zero-point vibrational energy (Hartree): 0.136967
Internal energy at 0 K (Hartree): -455.225183
Internal energy at 298.15 K (Hartree): -455.216202
Enthalpy at 298.15 K (Hartree): -455.215258
Free energy at 298.15 K (Hartree): -455.25981
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1689.4167528311
Atomization energy at 298.15 K (kcal/mol): -1698.889628695
Atomization enthalpy at 298.15 K (kcal/mol): -1708.372544703
Atomization free energy at 298.15 K (kcal/mol): -1574.389333059