Molecule SMILES: C#CC12CCC(CO1)C2
Rotational constants A, B, C (GHz): 3.2761, 1.43995, 1.29041
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1048.1974
Zero-point vibrational energy (Hartree): 0.160788
Internal energy at 0 K (Hartree): -385.869845
Internal energy at 298.15 K (Hartree): -385.862286
Enthalpy at 298.15 K (Hartree): -385.861342
Free energy at 298.15 K (Hartree): -385.901515
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1900.3231552401
Atomization energy at 298.15 K (kcal/mol): -1912.4673369171
Atomization enthalpy at 298.15 K (kcal/mol): -1923.136244935
Atomization free energy at 298.15 K (kcal/mol): -1770.9414670931