Molecule SMILES: CC(O)CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.3028, 0.99983, 0.82091
Dipole moment mu (Debye): 4.8236
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1453.8777
Zero-point vibrational energy (Hartree): 0.144573
Internal energy at 0 K (Hartree): -401.926513
Internal energy at 298.15 K (Hartree): -401.91629
Enthalpy at 298.15 K (Hartree): -401.915346
Free energy at 298.15 K (Hartree): -401.962071
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1787.2786639081
Atomization energy at 298.15 K (kcal/mol): -1796.861981356
Atomization enthalpy at 298.15 K (kcal/mol): -1806.937893369
Atomization free energy at 298.15 K (kcal/mol): -1666.71410472