Molecule SMILES: CC1(O)CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.89387, 1.37628, 1.14363
Dipole moment mu (Debye): 0.8744
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1122.2972
Zero-point vibrational energy (Hartree): 0.156968
Internal energy at 0 K (Hartree): -385.826281
Internal energy at 298.15 K (Hartree): -385.817368
Enthalpy at 298.15 K (Hartree): -385.816424
Free energy at 298.15 K (Hartree): -385.859127
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -1872.986353164
Atomization energy at 298.15 K (kcal/mol): -1884.280887655
Atomization enthalpy at 298.15 K (kcal/mol): -1894.949795673
Atomization free energy at 298.15 K (kcal/mol): -1744.342615601