Molecule SMILES: OCC1(OC1C#C)C#N
Rotational constants A, B, C (GHz): 2.54986, 1.22657, 0.96094
Dipole moment mu (Debye): 4.5782
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1197.9012
Zero-point vibrational energy (Hartree): 0.097883
Internal energy at 0 K (Hartree): -436.624226
Internal energy at 298.15 K (Hartree): -436.615168
Enthalpy at 298.15 K (Hartree): -436.614223
Free energy at 298.15 K (Hartree): -436.658491
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1461.6002378901
Atomization energy at 298.15 K (kcal/mol): -1468.359764838
Atomization enthalpy at 298.15 K (kcal/mol): -1476.063065322
Atomization free energy at 298.15 K (kcal/mol): -1366.7102094371