Molecule SMILES: CCC1(CC1)CCC#C
Rotational constants A, B, C (GHz): 2.56471, 0.89088, 0.74638
Dipole moment mu (Debye): 0.8556
Isotropic polarizability alpha (Bohr^3): 91.98
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1619.7431
Zero-point vibrational energy (Hartree): 0.203645
Internal energy at 0 K (Hartree): -351.117696
Internal energy at 298.15 K (Hartree): -351.107227
Enthalpy at 298.15 K (Hartree): -351.106283
Free energy at 298.15 K (Hartree): -351.153634
Heat capacity at 298.15 K (cal/mol K): 39.142
Atomization energy at 0 K (kcal/mol): -2191.8425013341
Atomization energy at 298.15 K (kcal/mol): -2205.7154703061
Atomization enthalpy at 298.15 K (kcal/mol): -2218.756362344
Atomization free energy at 298.15 K (kcal/mol): -2038.6531217271