Molecule SMILES: COC(=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 3.12411, 1.1459, 0.84434
Dipole moment mu (Debye): 4.058
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1294.1335
Zero-point vibrational energy (Hartree): 0.110635
Internal energy at 0 K (Hartree): -491.129252
Internal energy at 298.15 K (Hartree): -491.119605
Enthalpy at 298.15 K (Hartree): -491.11866
Free energy at 298.15 K (Hartree): -491.16544
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1492.8859541031
Atomization energy at 298.15 K (kcal/mol): -1500.163175976
Atomization enthalpy at 298.15 K (kcal/mol): -1508.459472465
Atomization free energy at 298.15 K (kcal/mol): -1391.9530139801