Molecule SMILES: CC#CCC#CCC#C
Rotational constants A, B, C (GHz): 4.83483, 0.4854, 0.46943
Dipole moment mu (Debye): 0.8031
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 2331.2751
Zero-point vibrational energy (Hartree): 0.131766
Internal energy at 0 K (Hartree): -347.463645
Internal energy at 298.15 K (Hartree): -347.452713
Enthalpy at 298.15 K (Hartree): -347.451769
Free energy at 298.15 K (Hartree): -347.503934
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -1782.447472117
Atomization energy at 298.15 K (kcal/mol): -1790.6985879581
Atomization enthalpy at 298.15 K (kcal/mol): -1800.181503966
Atomization free energy at 298.15 K (kcal/mol): -1672.1012694851