Molecule SMILES: COC1(C#C)C(C)C1C
Rotational constants A, B, C (GHz): 2.02661, 1.36626, 1.16674
Dipole moment mu (Debye): 0.9183
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1237.5921
Zero-point vibrational energy (Hartree): 0.178583
Internal energy at 0 K (Hartree): -387.03644
Internal energy at 298.15 K (Hartree): -387.025714
Enthalpy at 298.15 K (Hartree): -387.02477
Free energy at 298.15 K (Hartree): -387.071576
Heat capacity at 298.15 K (cal/mol K): 39.144
Atomization energy at 0 K (kcal/mol): -2004.5203971811
Atomization energy at 298.15 K (kcal/mol): -2016.4543633431
Atomization enthalpy at 298.15 K (kcal/mol): -2028.309263371
Atomization free energy at 298.15 K (kcal/mol): -1863.942693456