Molecule SMILES: CC#CCC#CC1CC1
Rotational constants A, B, C (GHz): 3.76872, 0.56032, 0.50577
Dipole moment mu (Debye): 0.4117
Isotropic polarizability alpha (Bohr^3): 94.43
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 2203.1502
Zero-point vibrational energy (Hartree): 0.156995
Internal energy at 0 K (Hartree): -348.690268
Internal energy at 298.15 K (Hartree): -348.679731
Enthalpy at 298.15 K (Hartree): -348.678786
Free energy at 298.15 K (Hartree): -348.730006
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -1924.31282431
Atomization energy at 298.15 K (kcal/mol): -1934.5889116941
Atomization enthalpy at 298.15 K (kcal/mol): -1945.257192203
Atomization free energy at 298.15 K (kcal/mol): -1800.2499024471