Molecule SMILES: COC1(CC1(C)C)C#C
Rotational constants A, B, C (GHz): 2.05067, 1.55743, 1.05421
Dipole moment mu (Debye): 0.9001
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1239.9215
Zero-point vibrational energy (Hartree): 0.178177
Internal energy at 0 K (Hartree): -387.039304
Internal energy at 298.15 K (Hartree): -387.028737
Enthalpy at 298.15 K (Hartree): -387.027792
Free energy at 298.15 K (Hartree): -387.074038
Heat capacity at 298.15 K (cal/mol K): 39.402
Atomization energy at 0 K (kcal/mol): -2006.3175829571
Atomization energy at 298.15 K (kcal/mol): -2018.3513230501
Atomization enthalpy at 298.15 K (kcal/mol): -2030.205595569
Atomization free energy at 298.15 K (kcal/mol): -1865.487620614