Molecule SMILES: OC1C2CCC12CC#C
Rotational constants A, B, C (GHz): 2.87838, 1.15483, 1.03947
Dipole moment mu (Debye): 1.873
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1234.9259
Zero-point vibrational energy (Hartree): 0.157827
Internal energy at 0 K (Hartree): -385.821481
Internal energy at 298.15 K (Hartree): -385.812477
Enthalpy at 298.15 K (Hartree): -385.811533
Free energy at 298.15 K (Hartree): -385.855333
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1869.9743099641
Atomization energy at 298.15 K (kcal/mol): -1881.2117411361
Atomization enthalpy at 298.15 K (kcal/mol): -1891.880649154
Atomization free energy at 298.15 K (kcal/mol): -1741.961846455