Molecule SMILES: OC1C=CC2CC12C#C
Rotational constants A, B, C (GHz): 2.56236, 1.56843, 1.23733
Dipole moment mu (Debye): 1.6341
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1051.8673
Zero-point vibrational energy (Hartree): 0.135127
Internal energy at 0 K (Hartree): -384.644562
Internal energy at 298.15 K (Hartree): -384.636322
Enthalpy at 298.15 K (Hartree): -384.635378
Free energy at 298.15 K (Hartree): -384.677005
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1759.2986651071
Atomization energy at 298.15 K (kcal/mol): -1769.2384076671
Atomization enthalpy at 298.15 K (kcal/mol): -1778.721323675
Atomization free energy at 298.15 K (kcal/mol): -1643.7730031891