Molecule SMILES: COC1CC2CC12C#C
Rotational constants A, B, C (GHz): 2.57772, 1.28242, 1.01204
Dipole moment mu (Debye): 1.5347
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1245.0896
Zero-point vibrational energy (Hartree): 0.157507
Internal energy at 0 K (Hartree): -385.819443
Internal energy at 298.15 K (Hartree): -385.810425
Enthalpy at 298.15 K (Hartree): -385.809481
Free energy at 298.15 K (Hartree): -385.853146
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1868.695446622
Atomization energy at 298.15 K (kcal/mol): -1879.9240926681
Atomization enthalpy at 298.15 K (kcal/mol): -1890.593000686
Atomization free energy at 298.15 K (kcal/mol): -1740.589484272