Molecule SMILES: CC#CC1OCCCO1
Rotational constants A, B, C (GHz): 4.55279, 0.82793, 0.73236
Dipole moment mu (Debye): 1.0956
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1588.4526
Zero-point vibrational energy (Hartree): 0.159
Internal energy at 0 K (Hartree): -423.000906
Internal energy at 298.15 K (Hartree): -422.9918
Enthalpy at 298.15 K (Hartree): -422.990856
Free energy at 298.15 K (Hartree): -423.036527
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1845.8892595261
Atomization energy at 298.15 K (kcal/mol): -1857.062057271
Atomization enthalpy at 298.15 K (kcal/mol): -1867.7309652891
Atomization free energy at 298.15 K (kcal/mol): -1718.730835766