Molecule SMILES: CC(=O)CC(=O)OC=N
Rotational constants A, B, C (GHz): 4.21269, 0.78407, 0.70759
Dipole moment mu (Debye): 2.7689
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1562.9521
Zero-point vibrational energy (Hartree): 0.120897
Internal energy at 0 K (Hartree): -475.073171
Internal energy at 298.15 K (Hartree): -475.063388
Enthalpy at 298.15 K (Hartree): -475.062444
Free energy at 298.15 K (Hartree): -475.110401
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1606.2987932181
Atomization energy at 298.15 K (kcal/mol): -1614.37985412
Atomization enthalpy at 298.15 K (kcal/mol): -1623.269774123
Atomization free energy at 298.15 K (kcal/mol): -1499.6423435061