Molecule SMILES: COC1C(C)CC1C#C
Rotational constants A, B, C (GHz): 1.77858, 1.63723, 1.17036
Dipole moment mu (Debye): 1.12
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1203.3903
Zero-point vibrational energy (Hartree): 0.180291
Internal energy at 0 K (Hartree): -387.038657
Internal energy at 298.15 K (Hartree): -387.028709
Enthalpy at 298.15 K (Hartree): -387.027765
Free energy at 298.15 K (Hartree): -387.073321
Heat capacity at 298.15 K (cal/mol K): 36.848
Atomization energy at 0 K (kcal/mol): -2005.9115846341
Atomization energy at 298.15 K (kcal/mol): -2018.333752798
Atomization enthalpy at 298.15 K (kcal/mol): -2030.188652826
Atomization free energy at 298.15 K (kcal/mol): -1865.037696661