Molecule SMILES: C(CC(C=O)C=O)C#N
Rotational constants A, B, C (GHz): 3.18345, 0.79369, 0.6653
Dipole moment mu (Debye): 3.0359
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1581.382
Zero-point vibrational energy (Hartree): 0.121015
Internal energy at 0 K (Hartree): -437.915263
Internal energy at 298.15 K (Hartree): -437.905545
Enthalpy at 298.15 K (Hartree): -437.904601
Free energy at 298.15 K (Hartree): -437.951381
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1643.8859548091
Atomization energy at 298.15 K (kcal/mol): -1652.0084313051
Atomization enthalpy at 298.15 K (kcal/mol): -1660.898351308
Atomization free energy at 298.15 K (kcal/mol): -1536.7877387611