Molecule SMILES: C#CC1COCCCO1
Rotational constants A, B, C (GHz): 3.2816, 1.17288, 0.94044
Dipole moment mu (Debye): 1.1078
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1257.9334
Zero-point vibrational energy (Hartree): 0.159147
Internal energy at 0 K (Hartree): -422.977564
Internal energy at 298.15 K (Hartree): -422.96892
Enthalpy at 298.15 K (Hartree): -422.967976
Free energy at 298.15 K (Hartree): -423.010939
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1831.241944448
Atomization energy at 298.15 K (kcal/mol): -1842.7046513511
Atomization enthalpy at 298.15 K (kcal/mol): -1853.3735593691
Atomization free energy at 298.15 K (kcal/mol): -1702.674135474