Molecule SMILES: CC(C=O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.51981, 1.82691, 1.45834
Dipole moment mu (Debye): 3.0909
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 892.9561
Zero-point vibrational energy (Hartree): 0.091549
Internal energy at 0 K (Hartree): -398.62132
Internal energy at 298.15 K (Hartree): -398.612579
Enthalpy at 298.15 K (Hartree): -398.611635
Free energy at 298.15 K (Hartree): -398.655352
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1363.6247476841
Atomization energy at 298.15 K (kcal/mol): -1369.694014732
Atomization enthalpy at 298.15 K (kcal/mol): -1376.805574229
Atomization free energy at 298.15 K (kcal/mol): -1277.715628039