Molecule SMILES: CC(O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.22444, 2.05769, 1.11835
Dipole moment mu (Debye): 4.8004
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1021.4613
Zero-point vibrational energy (Hartree): 0.115717
Internal energy at 0 K (Hartree): -362.635333
Internal energy at 298.15 K (Hartree): -362.62622
Enthalpy at 298.15 K (Hartree): -362.625276
Free energy at 298.15 K (Hartree): -362.669038
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -1508.7512641501
Atomization energy at 298.15 K (kcal/mol): -1516.364830847
Atomization enthalpy at 298.15 K (kcal/mol): -1524.662382354
Atomization free energy at 298.15 K (kcal/mol): -1409.522010962