Molecule SMILES: CCC#CC(C)CC
Rotational constants A, B, C (GHz): 4.69943, 0.7413, 0.68581
Dipole moment mu (Debye): 0.0846
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1767.8689
Zero-point vibrational energy (Hartree): 0.198128
Internal energy at 0 K (Hartree): -313.061291
Internal energy at 298.15 K (Hartree): -313.050647
Enthalpy at 298.15 K (Hartree): -313.049703
Free energy at 298.15 K (Hartree): -313.098145
Heat capacity at 298.15 K (cal/mol K): 37.182
Atomization energy at 0 K (kcal/mol): -2060.295907137
Atomization energy at 298.15 K (kcal/mol): -2073.1698817811
Atomization enthalpy at 298.15 K (kcal/mol): -2085.618405323
Atomization free energy at 298.15 K (kcal/mol): -1916.808444179