Molecule SMILES: C(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 6.80956, 1.31033, 1.11394
Dipole moment mu (Debye): 3.686
Isotropic polarizability alpha (Bohr^3): 52.1
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 961.0852
Zero-point vibrational energy (Hartree): 0.08802
Internal energy at 0 K (Hartree): -360.524672
Internal energy at 298.15 K (Hartree): -360.516949
Enthalpy at 298.15 K (Hartree): -360.516005
Free energy at 298.15 K (Hartree): -360.557263
Heat capacity at 298.15 K (cal/mol K): 25.389
Atomization energy at 0 K (kcal/mol): -1206.8253088001
Atomization energy at 298.15 K (kcal/mol): -1212.6441997571
Atomization enthalpy at 298.15 K (kcal/mol): -1219.163390758
Atomization free energy at 298.15 K (kcal/mol): -1129.139067091