Molecule SMILES: CC(O)(CC=O)CC#N
Rotational constants A, B, C (GHz): 4.32371, 0.79293, 0.78969
Dipole moment mu (Debye): 3.0112
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1457.9273
Zero-point vibrational energy (Hartree): 0.14362
Internal energy at 0 K (Hartree): -439.109336
Internal energy at 298.15 K (Hartree): -439.099093
Enthalpy at 298.15 K (Hartree): -439.098149
Free energy at 298.15 K (Hartree): -439.145053
Heat capacity at 298.15 K (cal/mol K): 36.189
Atomization energy at 0 K (kcal/mol): -1765.3258890521
Atomization energy at 298.15 K (kcal/mol): -1774.8960288111
Atomization enthalpy at 298.15 K (kcal/mol): -1784.971940824
Atomization free energy at 298.15 K (kcal/mol): -1644.605080123