Molecule SMILES: NC(=O)C(=O)COC=N
Rotational constants A, B, C (GHz): 4.50043, 0.82242, 0.71878
Dipole moment mu (Debye): 4.1657
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1488.575
Zero-point vibrational energy (Hartree): 0.110514
Internal energy at 0 K (Hartree): -491.116731
Internal energy at 298.15 K (Hartree): -491.107258
Enthalpy at 298.15 K (Hartree): -491.106314
Free energy at 298.15 K (Hartree): -491.152319
Heat capacity at 298.15 K (cal/mol K): 32.539
Atomization energy at 0 K (kcal/mol): -1485.0289139141
Atomization energy at 298.15 K (kcal/mol): -1492.415322353
Atomization enthalpy at 298.15 K (kcal/mol): -1500.712246351
Atomization free energy at 298.15 K (kcal/mol): -1383.719468391