Molecule SMILES: CC(C#C)C(O)CC#C
Rotational constants A, B, C (GHz): 3.43276, 0.84256, 0.77627
Dipole moment mu (Debye): 1.8748
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1514.4664
Zero-point vibrational energy (Hartree): 0.154517
Internal energy at 0 K (Hartree): -385.818391
Internal energy at 298.15 K (Hartree): -385.807571
Enthalpy at 298.15 K (Hartree): -385.806627
Free energy at 298.15 K (Hartree): -385.854532
Heat capacity at 298.15 K (cal/mol K): 39.117
Atomization energy at 0 K (kcal/mol): -1868.0353071541
Atomization energy at 298.15 K (kcal/mol): -1878.1331819821
Atomization enthalpy at 298.15 K (kcal/mol): -1888.80209
Atomization free energy at 298.15 K (kcal/mol): -1741.4592117461