Molecule SMILES: CCC#CCC1CC1C
Rotational constants A, B, C (GHz): 5.37682, 0.53041, 0.50692
Dipole moment mu (Debye): 0.1335
Isotropic polarizability alpha (Bohr^3): 96.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 2288.409
Zero-point vibrational energy (Hartree): 0.204121
Internal energy at 0 K (Hartree): -351.126201
Internal energy at 298.15 K (Hartree): -351.115283
Enthalpy at 298.15 K (Hartree): -351.114339
Free energy at 298.15 K (Hartree): -351.16393
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -2197.179465379
Atomization energy at 298.15 K (kcal/mol): -2210.7706828101
Atomization enthalpy at 298.15 K (kcal/mol): -2223.811574848
Atomization free energy at 298.15 K (kcal/mol): -2045.1139543911