Molecule SMILES: COC12CC1C(C2)C#C
Rotational constants A, B, C (GHz): 3.75241, 1.00619, 0.91825
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1333.2966
Zero-point vibrational energy (Hartree): 0.157185
Internal energy at 0 K (Hartree): -385.812573
Internal energy at 298.15 K (Hartree): -385.803523
Enthalpy at 298.15 K (Hartree): -385.802579
Free energy at 298.15 K (Hartree): -385.846481
Heat capacity at 298.15 K (cal/mol K): 34.14
Atomization energy at 0 K (kcal/mol): -1864.384459792
Atomization energy at 298.15 K (kcal/mol): -1875.59302555
Atomization enthalpy at 298.15 K (kcal/mol): -1886.261933568
Atomization free energy at 298.15 K (kcal/mol): -1736.407136787