Molecule SMILES: OC12CC3C1CC23C#C
Rotational constants A, B, C (GHz): 2.55891, 1.56522, 1.46072
Dipole moment mu (Debye): 1.8564
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 996.277
Zero-point vibrational energy (Hartree): 0.134676
Internal energy at 0 K (Hartree): -384.583293
Internal energy at 298.15 K (Hartree): -384.575431
Enthalpy at 298.15 K (Hartree): -384.574486
Free energy at 298.15 K (Hartree): -384.615226
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1720.8518161861
Atomization energy at 298.15 K (kcal/mol): -1731.028757148
Atomization enthalpy at 298.15 K (kcal/mol): -1740.511045647
Atomization free energy at 298.15 K (kcal/mol): -1605.0061246781