Molecule SMILES: CCCC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.2264, 1.18153, 0.91002
Dipole moment mu (Debye): 1.6031
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1398.485
Zero-point vibrational energy (Hartree): 0.180086
Internal energy at 0 K (Hartree): -387.044017
Internal energy at 298.15 K (Hartree): -387.033953
Enthalpy at 298.15 K (Hartree): -387.033008
Free energy at 298.15 K (Hartree): -387.079587
Heat capacity at 298.15 K (cal/mol K): 36.71
Atomization energy at 0 K (kcal/mol): -2009.2750328741
Atomization energy at 298.15 K (kcal/mol): -2021.6244099941
Atomization enthalpy at 298.15 K (kcal/mol): -2033.478682513
Atomization free energy at 298.15 K (kcal/mol): -1868.9696680551