Molecule SMILES: C1CN1C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.31168, 1.01148, 0.85292
Dipole moment mu (Debye): 2.792
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1343.9131
Zero-point vibrational energy (Hartree): 0.135578
Internal energy at 0 K (Hartree): -455.180098
Internal energy at 298.15 K (Hartree): -455.171056
Enthalpy at 298.15 K (Hartree): -455.170112
Free energy at 298.15 K (Hartree): -455.215358
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1661.125509566
Atomization energy at 298.15 K (kcal/mol): -1670.5601073811
Atomization enthalpy at 298.15 K (kcal/mol): -1680.043023389
Atomization free energy at 298.15 K (kcal/mol): -1546.495302991