Molecule SMILES: CC#CCC(C)C
Rotational constants A, B, C (GHz): 6.61698, 1.09791, 0.99391
Dipole moment mu (Debye): 0.1818
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1231.6811
Zero-point vibrational energy (Hartree): 0.169126
Internal energy at 0 K (Hartree): -273.77551
Internal energy at 298.15 K (Hartree): -273.766097
Enthalpy at 298.15 K (Hartree): -273.765152
Free energy at 298.15 K (Hartree): -273.810315
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1785.15642847
Atomization energy at 298.15 K (kcal/mol): -1796.136580952
Atomization enthalpy at 298.15 K (kcal/mol): -1806.806116479
Atomization free energy at 298.15 K (kcal/mol): -1662.881279748