Molecule SMILES: CC(O)C(CC=O)C#N
Rotational constants A, B, C (GHz): 2.17986, 1.08256, 0.7642
Dipole moment mu (Debye): 4.9358
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1450.4786
Zero-point vibrational energy (Hartree): 0.14417
Internal energy at 0 K (Hartree): -439.103996
Internal energy at 298.15 K (Hartree): -439.093567
Enthalpy at 298.15 K (Hartree): -439.092623
Free energy at 298.15 K (Hartree): -439.140505
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -1761.9749909921
Atomization energy at 298.15 K (kcal/mol): -1771.428414077
Atomization enthalpy at 298.15 K (kcal/mol): -1781.50432609
Atomization free energy at 298.15 K (kcal/mol): -1641.751169191