Molecule SMILES: C#CCC12CC1CCO2
Rotational constants A, B, C (GHz): 3.89439, 1.12673, 1.00919
Dipole moment mu (Debye): 1.1975
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1221.3337
Zero-point vibrational energy (Hartree): 0.159046
Internal energy at 0 K (Hartree): -385.847844
Internal energy at 298.15 K (Hartree): -385.839479
Enthalpy at 298.15 K (Hartree): -385.838535
Free energy at 298.15 K (Hartree): -385.880834
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1886.5173297311
Atomization energy at 298.15 K (kcal/mol): -1898.1557391541
Atomization enthalpy at 298.15 K (kcal/mol): -1908.824647172
Atomization free energy at 298.15 K (kcal/mol): -1757.9639534641