Molecule SMILES: CCC(O)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.64342, 1.04542, 0.90345
Dipole moment mu (Debye): 4.8086
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1347.164
Zero-point vibrational energy (Hartree): 0.14357
Internal energy at 0 K (Hartree): -439.105761
Internal energy at 298.15 K (Hartree): -439.095327
Enthalpy at 298.15 K (Hartree): -439.094383
Free energy at 298.15 K (Hartree): -439.141747
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -1763.082544377
Atomization energy at 298.15 K (kcal/mol): -1772.532829917
Atomization enthalpy at 298.15 K (kcal/mol): -1782.60874193
Atomization free energy at 298.15 K (kcal/mol): -1642.530535369