Molecule SMILES: CC#CCCC1CC1
Rotational constants A, B, C (GHz): 8.26454, 0.6545, 0.64097
Dipole moment mu (Debye): 0.1223
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1802.0895
Zero-point vibrational energy (Hartree): 0.175627
Internal energy at 0 K (Hartree): -311.838557
Internal energy at 298.15 K (Hartree): -311.828883
Enthalpy at 298.15 K (Hartree): -311.827938
Free energy at 298.15 K (Hartree): -311.875251
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1920.870937445
Atomization energy at 298.15 K (kcal/mol): -1932.5764903311
Atomization enthalpy at 298.15 K (kcal/mol): -1943.838394354
Atomization free energy at 298.15 K (kcal/mol): -1790.654034819