Molecule SMILES: OCC(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 2.28977, 1.17232, 0.89787
Dipole moment mu (Debye): 3.3216
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1282.8219
Zero-point vibrational energy (Hartree): 0.121302
Internal energy at 0 K (Hartree): -437.84395
Internal energy at 298.15 K (Hartree): -437.833954
Enthalpy at 298.15 K (Hartree): -437.83301
Free energy at 298.15 K (Hartree): -437.879209
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -1599.1364054921
Atomization energy at 298.15 K (kcal/mol): -1607.0844344861
Atomization enthalpy at 298.15 K (kcal/mol): -1615.974354489
Atomization free energy at 298.15 K (kcal/mol): -1491.499159213