Molecule SMILES: OC1CC11CC(C1)C#C
Rotational constants A, B, C (GHz): 4.5807, 0.8744, 0.82461
Dipole moment mu (Debye): 1.9274
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1420.59
Zero-point vibrational energy (Hartree): 0.157435
Internal energy at 0 K (Hartree): -385.824105
Internal energy at 298.15 K (Hartree): -385.815076
Enthalpy at 298.15 K (Hartree): -385.814132
Free energy at 298.15 K (Hartree): -385.857911
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -1871.62089358
Atomization energy at 298.15 K (kcal/mol): -1882.842637027
Atomization enthalpy at 298.15 K (kcal/mol): -1893.511545045
Atomization free energy at 298.15 K (kcal/mol): -1743.579564657