Molecule SMILES: C#CCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.17732, 0.9586, 0.92898
Dipole moment mu (Debye): 0.7513
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1308.6041
Zero-point vibrational energy (Hartree): 0.159057
Internal energy at 0 K (Hartree): -348.642499
Internal energy at 298.15 K (Hartree): -348.634723
Enthalpy at 298.15 K (Hartree): -348.633779
Free energy at 298.15 K (Hartree): -348.675125
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1894.337346889
Atomization energy at 298.15 K (kcal/mol): -1906.3459866221
Atomization enthalpy at 298.15 K (kcal/mol): -1917.01489464
Atomization free energy at 298.15 K (kcal/mol): -1765.811581018