Molecule SMILES: CC1OC2(C)C(C#C)C12
Rotational constants A, B, C (GHz): 2.09474, 1.69519, 1.15149
Dipole moment mu (Debye): 1.7435
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1142.8937
Zero-point vibrational energy (Hartree): 0.156548
Internal energy at 0 K (Hartree): -385.824238
Internal energy at 298.15 K (Hartree): -385.815066
Enthalpy at 298.15 K (Hartree): -385.814122
Free energy at 298.15 K (Hartree): -385.857549
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -1871.704352277
Atomization energy at 298.15 K (kcal/mol): -1882.836361937
Atomization enthalpy at 298.15 K (kcal/mol): -1893.505269955
Atomization free energy at 298.15 K (kcal/mol): -1743.352406399