Molecule SMILES: CCC12CC(C#C)C1O2
Rotational constants A, B, C (GHz): 4.58296, 0.92357, 0.90359
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1373.1393
Zero-point vibrational energy (Hartree): 0.156947
Internal energy at 0 K (Hartree): -385.82513
Internal energy at 298.15 K (Hartree): -385.816
Enthalpy at 298.15 K (Hartree): -385.815056
Free energy at 298.15 K (Hartree): -385.859161
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1872.2640903051
Atomization energy at 298.15 K (kcal/mol): -1883.4224553431
Atomization enthalpy at 298.15 K (kcal/mol): -1894.091363361
Atomization free energy at 298.15 K (kcal/mol): -1744.363950907