Molecule SMILES: CC(C)C#CC#CC#C
Rotational constants A, B, C (GHz): 7.60153, 0.46495, 0.44673
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 119.23
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 2397.996
Zero-point vibrational energy (Hartree): 0.133053
Internal energy at 0 K (Hartree): -347.495128
Internal energy at 298.15 K (Hartree): -347.484972
Enthalpy at 298.15 K (Hartree): -347.484028
Free energy at 298.15 K (Hartree): -347.530747
Heat capacity at 298.15 K (cal/mol K): 36.242
Atomization energy at 0 K (kcal/mol): -1802.2033379641
Atomization energy at 298.15 K (kcal/mol): -1810.9414007891
Atomization enthalpy at 298.15 K (kcal/mol): -1820.424316797
Atomization free energy at 298.15 K (kcal/mol): -1688.9266683021