Molecule SMILES: CC(=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.70725, 1.32956, 1.08803
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 57.29
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1040.9589
Zero-point vibrational energy (Hartree): 0.091968
Internal energy at 0 K (Hartree): -435.76955
Internal energy at 298.15 K (Hartree): -435.760889
Enthalpy at 298.15 K (Hartree): -435.759944
Free energy at 298.15 K (Hartree): -435.804248
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1319.964553991
Atomization energy at 298.15 K (kcal/mol): -1326.08339425
Atomization enthalpy at 298.15 K (kcal/mol): -1333.194326238
Atomization free energy at 298.15 K (kcal/mol): -1234.217331668