Molecule SMILES: C1CN1CC(=O)NC=O
Rotational constants A, B, C (GHz): 3.87815, 0.86554, 0.76219
Dipole moment mu (Debye): 6.2552
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1471.8898
Zero-point vibrational energy (Hartree): 0.135177
Internal energy at 0 K (Hartree): -455.158067
Internal energy at 298.15 K (Hartree): -455.149064
Enthalpy at 298.15 K (Hartree): -455.14812
Free energy at 298.15 K (Hartree): -455.193129
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1647.3008587871
Atomization energy at 298.15 K (kcal/mol): -1656.759929453
Atomization enthalpy at 298.15 K (kcal/mol): -1666.242845461
Atomization free energy at 298.15 K (kcal/mol): -1532.54640543