Molecule SMILES: CC12CCC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.30059, 1.51007, 1.44169
Dipole moment mu (Debye): 2.0137
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1062.8215
Zero-point vibrational energy (Hartree): 0.157354
Internal energy at 0 K (Hartree): -385.82927
Internal energy at 298.15 K (Hartree): -385.820444
Enthalpy at 298.15 K (Hartree): -385.8195
Free energy at 298.15 K (Hartree): -385.862587
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1874.8619775651
Atomization energy at 298.15 K (kcal/mol): -1886.2111053391
Atomization enthalpy at 298.15 K (kcal/mol): -1896.880013357
Atomization free energy at 298.15 K (kcal/mol): -1746.5137967411