Molecule SMILES: OCCNC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.1346, 0.73607, 0.67282
Dipole moment mu (Debye): 3.5638
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1677.0602
Zero-point vibrational energy (Hartree): 0.159924
Internal energy at 0 K (Hartree): -456.344371
Internal energy at 298.15 K (Hartree): -456.334803
Enthalpy at 298.15 K (Hartree): -456.333858
Free energy at 298.15 K (Hartree): -456.380222
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1763.8656756091
Atomization energy at 298.15 K (kcal/mol): -1774.7473091781
Atomization enthalpy at 298.15 K (kcal/mol): -1785.4155896871
Atomization free energy at 298.15 K (kcal/mol): -1636.235365081