Molecule SMILES: C(COCC#CC#N)O
Rotational constants A, B, C (GHz): 4.81557, 0.51291, 0.47524
Dipole moment mu (Debye): 4.7961
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 2169.0975
Zero-point vibrational energy (Hartree): 0.122444
Internal energy at 0 K (Hartree): -437.84849
Internal energy at 298.15 K (Hartree): -437.838693
Enthalpy at 298.15 K (Hartree): -437.837749
Free energy at 298.15 K (Hartree): -437.88495
Heat capacity at 298.15 K (cal/mol K): 33.091
Atomization energy at 0 K (kcal/mol): -1601.9852963521
Atomization energy at 298.15 K (kcal/mol): -1610.058199637
Atomization enthalpy at 298.15 K (kcal/mol): -1618.94811964
Atomization free energy at 298.15 K (kcal/mol): -1495.101688382