Molecule SMILES: CC(=O)C(=O)COC=N
Rotational constants A, B, C (GHz): 4.38971, 0.81251, 0.71069
Dipole moment mu (Debye): 3.5514
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1536.5372
Zero-point vibrational energy (Hartree): 0.120199
Internal energy at 0 K (Hartree): -475.04043
Internal energy at 298.15 K (Hartree): -475.030445
Enthalpy at 298.15 K (Hartree): -475.0295
Free energy at 298.15 K (Hartree): -475.077103
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1585.7535210491
Atomization energy at 298.15 K (kcal/mol): -1593.707825133
Atomization enthalpy at 298.15 K (kcal/mol): -1602.597117627
Atomization free energy at 298.15 K (kcal/mol): -1478.747548824