Molecule SMILES: OCC(CC#C)C1CC1
Rotational constants A, B, C (GHz): 2.72705, 0.99479, 0.78337
Dipole moment mu (Debye): 1.9789
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1486.5184
Zero-point vibrational energy (Hartree): 0.180541
Internal energy at 0 K (Hartree): -387.039476
Internal energy at 298.15 K (Hartree): -387.029423
Enthalpy at 298.15 K (Hartree): -387.028479
Free energy at 298.15 K (Hartree): -387.07481
Heat capacity at 298.15 K (cal/mol K): 37.371
Atomization energy at 0 K (kcal/mol): -2006.425514505
Atomization energy at 298.15 K (kcal/mol): -2018.7817942241
Atomization enthalpy at 298.15 K (kcal/mol): -2030.636694252
Atomization free energy at 298.15 K (kcal/mol): -1865.972057562