Molecule SMILES: CC(O)COC(=O)C#N
Rotational constants A, B, C (GHz): 4.24004, 0.84066, 0.81394
Dipole moment mu (Debye): 4.8817
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1429.0946
Zero-point vibrational energy (Hartree): 0.121944
Internal energy at 0 K (Hartree): -475.05279
Internal energy at 298.15 K (Hartree): -475.043193
Enthalpy at 298.15 K (Hartree): -475.042249
Free energy at 298.15 K (Hartree): -475.08798
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -1593.5095322891
Atomization energy at 298.15 K (kcal/mol): -1601.707309865
Atomization enthalpy at 298.15 K (kcal/mol): -1610.5972298681
Atomization free energy at 298.15 K (kcal/mol): -1485.5729642171