Molecule SMILES: COC1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.27506, 1.53803, 1.12859
Dipole moment mu (Debye): 1.6239
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1152.4512
Zero-point vibrational energy (Hartree): 0.157728
Internal energy at 0 K (Hartree): -385.812054
Internal energy at 298.15 K (Hartree): -385.803166
Enthalpy at 298.15 K (Hartree): -385.802222
Free energy at 298.15 K (Hartree): -385.845712
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1864.058782621
Atomization energy at 298.15 K (kcal/mol): -1875.369004837
Atomization enthalpy at 298.15 K (kcal/mol): -1886.037912855
Atomization free energy at 298.15 K (kcal/mol): -1735.924582366