Molecule SMILES: CCC#CCC(C)(C)C
Rotational constants A, B, C (GHz): 3.43125, 0.65385, 0.64099
Dipole moment mu (Debye): 0.1599
Isotropic polarizability alpha (Bohr^3): 98.68
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1971.5558
Zero-point vibrational energy (Hartree): 0.225501
Internal energy at 0 K (Hartree): -352.35315
Internal energy at 298.15 K (Hartree): -352.341274
Enthalpy at 298.15 K (Hartree): -352.340329
Free energy at 298.15 K (Hartree): -352.392422
Heat capacity at 298.15 K (cal/mol K): 43.011
Atomization energy at 0 K (kcal/mol): -2339.2493855061
Atomization energy at 298.15 K (kcal/mol): -2354.0165548031
Atomization enthalpy at 298.15 K (kcal/mol): -2368.242811342
Atomization free energy at 298.15 K (kcal/mol): -2174.7811591331