Molecule SMILES: COCC(=O)OC=N
Rotational constants A, B, C (GHz): 7.63823, 0.87391, 0.79199
Dipole moment mu (Debye): 1.257
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1387.0673
Zero-point vibrational energy (Hartree): 0.116156
Internal energy at 0 K (Hartree): -436.947782
Internal energy at 298.15 K (Hartree): -436.938818
Enthalpy at 298.15 K (Hartree): -436.937873
Free energy at 298.15 K (Hartree): -436.982566
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1431.4641181651
Atomization energy at 298.15 K (kcal/mol): -1439.169928685
Atomization enthalpy at 298.15 K (kcal/mol): -1447.466852683
Atomization free energy at 298.15 K (kcal/mol): -1332.3998998441