Molecule SMILES: OC12CCC1CC2C#C
Rotational constants A, B, C (GHz): 2.47687, 1.38672, 1.27573
Dipole moment mu (Debye): 0.7276
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1107.1003
Zero-point vibrational energy (Hartree): 0.157923
Internal energy at 0 K (Hartree): -385.831176
Internal energy at 298.15 K (Hartree): -385.822447
Enthalpy at 298.15 K (Hartree): -385.821503
Free energy at 298.15 K (Hartree): -385.864546
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1876.0580097191
Atomization energy at 298.15 K (kcal/mol): -1887.468005866
Atomization enthalpy at 298.15 K (kcal/mol): -1898.136913884
Atomization free energy at 298.15 K (kcal/mol): -1747.7430868721