Molecule SMILES: CC(O)CC(=O)OC=N
Rotational constants A, B, C (GHz): 3.32568, 0.85823, 0.76658
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1526.0244
Zero-point vibrational energy (Hartree): 0.144873
Internal energy at 0 K (Hartree): -476.256187
Internal energy at 298.15 K (Hartree): -476.246014
Enthalpy at 298.15 K (Hartree): -476.24507
Free energy at 298.15 K (Hartree): -476.292881
Heat capacity at 298.15 K (cal/mol K): 35.162
Atomization energy at 0 K (kcal/mol): -1720.8003604481
Atomization energy at 298.15 K (kcal/mol): -1730.4137983281
Atomization enthalpy at 298.15 K (kcal/mol): -1740.4897103411
Atomization free energy at 298.15 K (kcal/mol): -1600.43660414