Molecule SMILES: CCC#CCC1CCC1
Rotational constants A, B, C (GHz): 4.6437, 0.57514, 0.5428
Dipole moment mu (Debye): 0.1293
Isotropic polarizability alpha (Bohr^3): 95.94
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 2151.3987
Zero-point vibrational energy (Hartree): 0.20519
Internal energy at 0 K (Hartree): -351.128843
Internal energy at 298.15 K (Hartree): -351.118473
Enthalpy at 298.15 K (Hartree): -351.117528
Free energy at 298.15 K (Hartree): -351.16619
Heat capacity at 298.15 K (cal/mol K): 37.148
Atomization energy at 0 K (kcal/mol): -2198.8373441571
Atomization energy at 298.15 K (kcal/mol): -2212.7724365201
Atomization enthalpy at 298.15 K (kcal/mol): -2225.812701049
Atomization free energy at 298.15 K (kcal/mol): -2046.532124731