Molecule SMILES: N=COC=O
Rotational constants A, B, C (GHz): 46.2984, 2.58674, 2.44986
Dipole moment mu (Debye): 4.2338
Isotropic polarizability alpha (Bohr^3): 35.69
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 460.7073
Zero-point vibrational energy (Hartree): 0.055229
Internal energy at 0 K (Hartree): -283.156647
Internal energy at 298.15 K (Hartree): -283.151564
Enthalpy at 298.15 K (Hartree): -283.15062
Free energy at 298.15 K (Hartree): -283.184645
Heat capacity at 298.15 K (cal/mol K): 15.704
Atomization energy at 0 K (kcal/mol): -783.925030885
Atomization energy at 298.15 K (kcal/mol): -787.845079608
Atomization enthalpy at 298.15 K (kcal/mol): -791.993541607
Atomization free energy at 298.15 K (kcal/mol): -734.981838921