Molecule SMILES: CC#CCOC(C)C#C
Rotational constants A, B, C (GHz): 3.77853, 0.61593, 0.55321
Dipole moment mu (Debye): 1.1828
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 2021.5202
Zero-point vibrational energy (Hartree): 0.154199
Internal energy at 0 K (Hartree): -385.816362
Internal energy at 298.15 K (Hartree): -385.805125
Enthalpy at 298.15 K (Hartree): -385.80418
Free energy at 298.15 K (Hartree): -385.855172
Heat capacity at 298.15 K (cal/mol K): 38.149
Atomization energy at 0 K (kcal/mol): -1866.7620913931
Atomization energy at 298.15 K (kcal/mol): -1876.598294968
Atomization enthalpy at 298.15 K (kcal/mol): -1887.266575477
Atomization free energy at 298.15 K (kcal/mol): -1741.860817506