Molecule SMILES: OC1CCC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.95159, 1.52053, 1.29221
Dipole moment mu (Debye): 1.4591
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1104.1497
Zero-point vibrational energy (Hartree): 0.133047
Internal energy at 0 K (Hartree): -384.605791
Internal energy at 298.15 K (Hartree): -384.596632
Enthalpy at 298.15 K (Hartree): -384.595688
Free energy at 298.15 K (Hartree): -384.639253
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -1734.9695136681
Atomization energy at 298.15 K (kcal/mol): -1744.332575457
Atomization enthalpy at 298.15 K (kcal/mol): -1753.815491465
Atomization free energy at 298.15 K (kcal/mol): -1620.083283421