Molecule SMILES: OC1CC(=N)NC(=O)C1
Rotational constants A, B, C (GHz): 1.92951, 1.70134, 0.93383
Dipole moment mu (Debye): 1.2614
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1195.2876
Zero-point vibrational energy (Hartree): 0.137668
Internal energy at 0 K (Hartree): -455.202515
Internal energy at 298.15 K (Hartree): -455.194328
Enthalpy at 298.15 K (Hartree): -455.193384
Free energy at 298.15 K (Hartree): -455.235469
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1675.192378819
Atomization energy at 298.15 K (kcal/mol): -1685.163496829
Atomization enthalpy at 298.15 K (kcal/mol): -1694.646412837
Atomization free energy at 298.15 K (kcal/mol): -1559.11513649