Molecule SMILES: CCOC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.19461, 0.69538, 0.67772
Dipole moment mu (Debye): 0.9168
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1737.8934
Zero-point vibrational energy (Hartree): 0.180276
Internal energy at 0 K (Hartree): -387.042956
Internal energy at 298.15 K (Hartree): -387.033003
Enthalpy at 298.15 K (Hartree): -387.032059
Free energy at 298.15 K (Hartree): -387.078674
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -2008.6092458251
Atomization energy at 298.15 K (kcal/mol): -2021.028276444
Atomization enthalpy at 298.15 K (kcal/mol): -2032.883176472
Atomization free energy at 298.15 K (kcal/mol): -1868.396752338