Molecule SMILES: CCC(C)C#CC#CC
Rotational constants A, B, C (GHz): 5.39079, 0.48358, 0.45474
Dipole moment mu (Debye): 0.1449
Isotropic polarizability alpha (Bohr^3): 108.98
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 2478.9534
Zero-point vibrational energy (Hartree): 0.179554
Internal energy at 0 K (Hartree): -349.928579
Internal energy at 298.15 K (Hartree): -349.917121
Enthalpy at 298.15 K (Hartree): -349.916177
Free energy at 298.15 K (Hartree): -349.967559
Heat capacity at 298.15 K (cal/mol K): 39.322
Atomization energy at 0 K (kcal/mol): -2073.5125016951
Atomization energy at 298.15 K (kcal/mol): -2084.9877587781
Atomization enthalpy at 298.15 K (kcal/mol): -2096.842658806
Atomization free energy at 298.15 K (kcal/mol): -1935.6029662381