Molecule SMILES: OC1(CCC11CC1)C#C
Rotational constants A, B, C (GHz): 2.26759, 1.46677, 1.36982
Dipole moment mu (Debye): 1.0097
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1088.1089
Zero-point vibrational energy (Hartree): 0.156891
Internal energy at 0 K (Hartree): -385.827628
Internal energy at 298.15 K (Hartree): -385.81847
Enthalpy at 298.15 K (Hartree): -385.817526
Free energy at 298.15 K (Hartree): -385.861233
Heat capacity at 298.15 K (cal/mol K): 35.288
Atomization energy at 0 K (kcal/mol): -1873.8316077871
Atomization energy at 298.15 K (kcal/mol): -1884.9724025731
Atomization enthalpy at 298.15 K (kcal/mol): -1895.641310591
Atomization free energy at 298.15 K (kcal/mol): -1745.664149555