Molecule SMILES: COC(=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.20325, 0.99816, 0.76469
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1406.11
Zero-point vibrational energy (Hartree): 0.09815
Internal energy at 0 K (Hartree): -511.001619
Internal energy at 298.15 K (Hartree): -510.992155
Enthalpy at 298.15 K (Hartree): -510.991211
Free energy at 298.15 K (Hartree): -511.038821
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1425.0660364011
Atomization energy at 298.15 K (kcal/mol): -1431.5695396771
Atomization enthalpy at 298.15 K (kcal/mol): -1439.2734676701
Atomization free energy at 298.15 K (kcal/mol): -1331.5069545371