Molecule SMILES: COCCC(CO)C#N
Rotational constants A, B, C (GHz): 3.33784, 0.68617, 0.59199
Dipole moment mu (Debye): 2.6451
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1865.9169
Zero-point vibrational energy (Hartree): 0.168876
Internal energy at 0 K (Hartree): -440.283936
Internal energy at 298.15 K (Hartree): -440.273139
Enthalpy at 298.15 K (Hartree): -440.272195
Free energy at 298.15 K (Hartree): -440.321025
Heat capacity at 298.15 K (cal/mol K): 36.788
Atomization energy at 0 K (kcal/mol): -1874.5463405381
Atomization energy at 298.15 K (kcal/mol): -1885.5459457991
Atomization enthalpy at 298.15 K (kcal/mol): -1896.807849822
Atomization free energy at 298.15 K (kcal/mol): -1741.315512185