Molecule SMILES: CCCC(C)CCC#C
Rotational constants A, B, C (GHz): 4.13327, 0.54718, 0.50242
Dipole moment mu (Debye): 0.9236
Isotropic polarizability alpha (Bohr^3): 96.5
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 2256.9646
Zero-point vibrational energy (Hartree): 0.225893
Internal energy at 0 K (Hartree): -352.338208
Internal energy at 298.15 K (Hartree): -352.326447
Enthalpy at 298.15 K (Hartree): -352.325503
Free energy at 298.15 K (Hartree): -352.376277
Heat capacity at 298.15 K (cal/mol K): 42.169
Atomization energy at 0 K (kcal/mol): -2329.8731460281
Atomization energy at 298.15 K (kcal/mol): -2344.7124788601
Atomization enthalpy at 298.15 K (kcal/mol): -2358.939362908
Atomization free energy at 298.15 K (kcal/mol): -2164.6500263281