Molecule SMILES: OCC(O)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.76697, 0.85408, 0.77045
Dipole moment mu (Debye): 3.7174
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1454.0497
Zero-point vibrational energy (Hartree): 0.135757
Internal energy at 0 K (Hartree): -492.305561
Internal energy at 298.15 K (Hartree): -492.29617
Enthalpy at 298.15 K (Hartree): -492.295226
Free energy at 298.15 K (Hartree): -492.340581
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1603.1788184701
Atomization energy at 298.15 K (kcal/mol): -1612.393788135
Atomization enthalpy at 298.15 K (kcal/mol): -1621.876704143
Atomization free energy at 298.15 K (kcal/mol): -1488.141986063