Molecule SMILES: CC#CCC1CCC1C
Rotational constants A, B, C (GHz): 3.81521, 0.72241, 0.64554
Dipole moment mu (Debye): 0.1853
Isotropic polarizability alpha (Bohr^3): 95.09
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1835.4062
Zero-point vibrational energy (Hartree): 0.204322
Internal energy at 0 K (Hartree): -351.129916
Internal energy at 298.15 K (Hartree): -351.11927
Enthalpy at 298.15 K (Hartree): -351.118326
Free energy at 298.15 K (Hartree): -351.167388
Heat capacity at 298.15 K (cal/mol K): 38.033
Atomization energy at 0 K (kcal/mol): -2199.510661314
Atomization energy at 298.15 K (kcal/mol): -2213.2725611931
Atomization enthalpy at 298.15 K (kcal/mol): -2226.313453231
Atomization free energy at 298.15 K (kcal/mol): -2047.2838805131