Molecule SMILES: C#CCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.56434, 1.21879, 1.11375
Dipole moment mu (Debye): 0.5798
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1156.7016
Zero-point vibrational energy (Hartree): 0.158789
Internal energy at 0 K (Hartree): -348.646583
Internal energy at 298.15 K (Hartree): -348.638718
Enthalpy at 298.15 K (Hartree): -348.637774
Free energy at 298.15 K (Hartree): -348.679183
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1896.9000936451
Atomization energy at 298.15 K (kcal/mol): -1908.8528850771
Atomization enthalpy at 298.15 K (kcal/mol): -1919.521793095
Atomization free energy at 298.15 K (kcal/mol): -1768.3580125401