Molecule SMILES: CC1C2CC(O)C12C#C
Rotational constants A, B, C (GHz): 2.166, 1.43788, 1.23407
Dipole moment mu (Debye): 1.9875
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1141.7231
Zero-point vibrational energy (Hartree): 0.157571
Internal energy at 0 K (Hartree): -385.828733
Internal energy at 298.15 K (Hartree): -385.819551
Enthalpy at 298.15 K (Hartree): -385.818607
Free energy at 298.15 K (Hartree): -385.862106
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -1874.525005232
Atomization energy at 298.15 K (kcal/mol): -1885.6507398021
Atomization enthalpy at 298.15 K (kcal/mol): -1896.31964782
Atomization free energy at 298.15 K (kcal/mol): -1746.211964912