Molecule SMILES: N=C1CN=COC(=O)O1
Rotational constants A, B, C (GHz): 2.48662, 1.86389, 1.17178
Dipole moment mu (Debye): 1.3941
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 974.7554
Zero-point vibrational energy (Hartree): 0.089641
Internal energy at 0 K (Hartree): -489.91676
Internal energy at 298.15 K (Hartree): -489.909458
Enthalpy at 298.15 K (Hartree): -489.908514
Free energy at 298.15 K (Hartree): -489.949295
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1359.8879315891
Atomization energy at 298.15 K (kcal/mol): -1366.859556579
Atomization enthalpy at 298.15 K (kcal/mol): -1373.9704885671
Atomization free energy at 298.15 K (kcal/mol): -1270.033662861