Molecule SMILES: CC1CC2OCC12C#C
Rotational constants A, B, C (GHz): 2.17442, 1.58275, 1.25265
Dipole moment mu (Debye): 1.4866
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1106.7608
Zero-point vibrational energy (Hartree): 0.158145
Internal energy at 0 K (Hartree): -385.824913
Internal energy at 298.15 K (Hartree): -385.816275
Enthalpy at 298.15 K (Hartree): -385.815331
Free energy at 298.15 K (Hartree): -385.858252
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1872.127920852
Atomization energy at 298.15 K (kcal/mol): -1883.5950203181
Atomization enthalpy at 298.15 K (kcal/mol): -1894.263928336
Atomization free energy at 298.15 K (kcal/mol): -1743.793545226