Molecule SMILES: N=C1CC2OC(=O)C2O1
Rotational constants A, B, C (GHz): 3.36496, 1.42409, 1.20849
Dipole moment mu (Debye): 3.7698
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1000.4479
Zero-point vibrational energy (Hartree): 0.102307
Internal energy at 0 K (Hartree): -473.860241
Internal energy at 298.15 K (Hartree): -473.853358
Enthalpy at 298.15 K (Hartree): -473.852413
Free energy at 298.15 K (Hartree): -473.892207
Heat capacity at 298.15 K (cal/mol K): 25.801
Atomization energy at 0 K (kcal/mol): -1473.025921762
Atomization energy at 298.15 K (kcal/mol): -1481.149653276
Atomization enthalpy at 298.15 K (kcal/mol): -1488.85295376
Atomization free energy at 298.15 K (kcal/mol): -1376.437226446