Molecule SMILES: NC(=O)COC(=N)C=O
Rotational constants A, B, C (GHz): 4.95513, 0.72996, 0.64021
Dipole moment mu (Debye): 3.8379
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1623.9766
Zero-point vibrational energy (Hartree): 0.109828
Internal energy at 0 K (Hartree): -491.11661
Internal energy at 298.15 K (Hartree): -491.106641
Enthalpy at 298.15 K (Hartree): -491.105696
Free energy at 298.15 K (Hartree): -491.154461
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1484.952985325
Atomization energy at 298.15 K (kcal/mol): -1492.0281493
Atomization enthalpy at 298.15 K (kcal/mol): -1500.324445789
Atomization free energy at 298.15 K (kcal/mol): -1385.063592669