Molecule SMILES: CC1(CCC1)CCC#C
Rotational constants A, B, C (GHz): 3.73505, 0.77575, 0.74368
Dipole moment mu (Debye): 0.8899
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1639.6469
Zero-point vibrational energy (Hartree): 0.204006
Internal energy at 0 K (Hartree): -351.119381
Internal energy at 298.15 K (Hartree): -351.109256
Enthalpy at 298.15 K (Hartree): -351.108312
Free energy at 298.15 K (Hartree): -351.154674
Heat capacity at 298.15 K (cal/mol K): 38.308
Atomization energy at 0 K (kcal/mol): -2192.899853999
Atomization energy at 298.15 K (kcal/mol): -2206.9886860671
Atomization enthalpy at 298.15 K (kcal/mol): -2220.029578105
Atomization free energy at 298.15 K (kcal/mol): -2039.3057310871