Molecule SMILES: CC(O)C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.18726, 1.07373, 0.87451
Dipole moment mu (Debye): 2.2697
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.1451
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1266.7316
Zero-point vibrational energy (Hartree): 0.097175
Internal energy at 0 K (Hartree): -473.841701
Internal energy at 298.15 K (Hartree): -473.832112
Enthalpy at 298.15 K (Hartree): -473.831168
Free energy at 298.15 K (Hartree): -473.87714
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1461.3919049021
Atomization energy at 298.15 K (kcal/mol): -1467.817597062
Atomization enthalpy at 298.15 K (kcal/mol): -1475.5215250551
Atomization free energy at 298.15 K (kcal/mol): -1366.982548343