Molecule SMILES: CCC(CC)C#C
Rotational constants A, B, C (GHz): 3.38371, 1.85447, 1.29522
Dipole moment mu (Debye): 0.5756
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 986.2349
Zero-point vibrational energy (Hartree): 0.169347
Internal energy at 0 K (Hartree): -273.764093
Internal energy at 298.15 K (Hartree): -273.755127
Enthalpy at 298.15 K (Hartree): -273.754183
Free energy at 298.15 K (Hartree): -273.797181
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1777.992158217
Atomization energy at 298.15 K (kcal/mol): -1789.2528072221
Atomization enthalpy at 298.15 K (kcal/mol): -1799.922970258
Atomization free energy at 298.15 K (kcal/mol): -1654.6395765421