Molecule SMILES: CCC(CC)C(C)C#C
Rotational constants A, B, C (GHz): 1.8616, 1.21256, 0.81997
Dipole moment mu (Debye): 0.6461
Isotropic polarizability alpha (Bohr^3): 94.82
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1529.4295
Zero-point vibrational energy (Hartree): 0.226359
Internal energy at 0 K (Hartree): -352.334538
Internal energy at 298.15 K (Hartree): -352.323089
Enthalpy at 298.15 K (Hartree): -352.322145
Free energy at 298.15 K (Hartree): -352.370931
Heat capacity at 298.15 K (cal/mol K): 42.536
Atomization energy at 0 K (kcal/mol): -2327.5701879981
Atomization energy at 298.15 K (kcal/mol): -2342.6053036381
Atomization enthalpy at 298.15 K (kcal/mol): -2356.832187686
Atomization free energy at 298.15 K (kcal/mol): -2161.295363214