Molecule SMILES: CCC(=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.71925, 0.80536, 0.69376
Dipole moment mu (Debye): 2.8437
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1582.1888
Zero-point vibrational energy (Hartree): 0.120835
Internal energy at 0 K (Hartree): -475.06435
Internal energy at 298.15 K (Hartree): -475.054453
Enthalpy at 298.15 K (Hartree): -475.053509
Free energy at 298.15 K (Hartree): -475.101055
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -1600.7635363291
Atomization energy at 298.15 K (kcal/mol): -1608.773061205
Atomization enthalpy at 298.15 K (kcal/mol): -1617.662981208
Atomization free energy at 298.15 K (kcal/mol): -1493.777644392