Molecule SMILES: C#CCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.61459, 1.1586, 1.08452
Dipole moment mu (Debye): 1.6129
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1173.0128
Zero-point vibrational energy (Hartree): 0.159485
Internal energy at 0 K (Hartree): -385.834462
Internal energy at 298.15 K (Hartree): -385.826495
Enthalpy at 298.15 K (Hartree): -385.825551
Free energy at 298.15 K (Hartree): -385.86709
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -1878.120004293
Atomization energy at 298.15 K (kcal/mol): -1890.0081622981
Atomization enthalpy at 298.15 K (kcal/mol): -1900.677070316
Atomization free energy at 298.15 K (kcal/mol): -1749.3394697681