Molecule SMILES: OC(C#C)C#CC1CO1
Rotational constants A, B, C (GHz): 3.35442, 0.72568, 0.6395
Dipole moment mu (Debye): 1.6511
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1697.4189
Zero-point vibrational energy (Hartree): 0.109225
Internal energy at 0 K (Hartree): -420.515966
Internal energy at 298.15 K (Hartree): -420.506442
Enthalpy at 298.15 K (Hartree): -420.505498
Free energy at 298.15 K (Hartree): -420.552609
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1542.2702848941
Atomization energy at 298.15 K (kcal/mol): -1549.626572901
Atomization enthalpy at 298.15 K (kcal/mol): -1557.923496899
Atomization free energy at 298.15 K (kcal/mol): -1442.495098876