Molecule SMILES: OC1CC2CC12CC#C
Rotational constants A, B, C (GHz): 2.82622, 1.24332, 1.02647
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1215.7522
Zero-point vibrational energy (Hartree): 0.157543
Internal energy at 0 K (Hartree): -385.822894
Internal energy at 298.15 K (Hartree): -385.813816
Enthalpy at 298.15 K (Hartree): -385.812871
Free energy at 298.15 K (Hartree): -385.856971
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -1870.8609801811
Atomization energy at 298.15 K (kcal/mol): -1882.051975687
Atomization enthalpy at 298.15 K (kcal/mol): -1892.720256196
Atomization free energy at 298.15 K (kcal/mol): -1742.989706197