Molecule SMILES: O=C1CCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.37154, 1.51486, 1.37493
Dipole moment mu (Debye): 3.0669
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1032.2847
Zero-point vibrational energy (Hartree): 0.136021
Internal energy at 0 K (Hartree): -384.678622
Internal energy at 298.15 K (Hartree): -384.670735
Enthalpy at 298.15 K (Hartree): -384.669791
Free energy at 298.15 K (Hartree): -384.711096
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1780.6716216471
Atomization energy at 298.15 K (kcal/mol): -1790.8328748841
Atomization enthalpy at 298.15 K (kcal/mol): -1800.315790892
Atomization free energy at 298.15 K (kcal/mol): -1665.1654125081