Molecule SMILES: C(CC(=O)CC=O)C#N
Rotational constants A, B, C (GHz): 4.43949, 0.61689, 0.57206
Dipole moment mu (Debye): 2.7939
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1829.2954
Zero-point vibrational energy (Hartree): 0.120953
Internal energy at 0 K (Hartree): -437.927734
Internal energy at 298.15 K (Hartree): -437.91795
Enthalpy at 298.15 K (Hartree): -437.917006
Free energy at 298.15 K (Hartree): -437.964974
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1651.7116195481
Atomization energy at 298.15 K (kcal/mol): -1659.79268045
Atomization enthalpy at 298.15 K (kcal/mol): -1668.682600453
Atomization free energy at 298.15 K (kcal/mol): -1545.317468598