Molecule SMILES: N=C(OC=O)C1COC1
Rotational constants A, B, C (GHz): 5.22257, 0.79784, 0.76898
Dipole moment mu (Debye): 2.7241
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1448.6427
Zero-point vibrational energy (Hartree): 0.123249
Internal energy at 0 K (Hartree): -475.019036
Internal energy at 298.15 K (Hartree): -475.010159
Enthalpy at 298.15 K (Hartree): -475.009214
Free energy at 298.15 K (Hartree): -475.05616
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1572.3285935031
Atomization energy at 298.15 K (kcal/mol): -1580.978177559
Atomization enthalpy at 298.15 K (kcal/mol): -1589.867470053
Atomization free energy at 298.15 K (kcal/mol): -1465.605627837