Molecule SMILES: C#CC12C3CC1CCC23
Rotational constants A, B, C (GHz): 2.98425, 1.43336, 1.3561
Dipole moment mu (Debye): 0.8806
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1052.3175
Zero-point vibrational energy (Hartree): 0.160988
Internal energy at 0 K (Hartree): -348.711291
Internal energy at 298.15 K (Hartree): -348.703836
Enthalpy at 298.15 K (Hartree): -348.702892
Free energy at 298.15 K (Hartree): -348.742872
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1937.5049460171
Atomization energy at 298.15 K (kcal/mol): -1949.7150161391
Atomization enthalpy at 298.15 K (kcal/mol): -1960.383924157
Atomization free energy at 298.15 K (kcal/mol): -1808.323433241