Molecule SMILES: C#CC1(CCCO1)C#C
Rotational constants A, B, C (GHz): 2.17408, 1.58746, 1.19032
Dipole moment mu (Debye): 1.9113
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1106.4625
Zero-point vibrational energy (Hartree): 0.133731
Internal energy at 0 K (Hartree): -384.616764
Internal energy at 298.15 K (Hartree): -384.607843
Enthalpy at 298.15 K (Hartree): -384.606898
Free energy at 298.15 K (Hartree): -384.650727
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1741.8551699251
Atomization energy at 298.15 K (kcal/mol): -1751.3675788561
Atomization enthalpy at 298.15 K (kcal/mol): -1760.849867355
Atomization free energy at 298.15 K (kcal/mol): -1627.2833216871