Molecule SMILES: CCC1(C)C(C)C1C#C
Rotational constants A, B, C (GHz): 1.78552, 1.46191, 1.11107
Dipole moment mu (Debye): 0.8382
Isotropic polarizability alpha (Bohr^3): 92.75
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1291.0667
Zero-point vibrational energy (Hartree): 0.202825
Internal energy at 0 K (Hartree): -351.12477
Internal energy at 298.15 K (Hartree): -351.113959
Enthalpy at 298.15 K (Hartree): -351.113015
Free energy at 298.15 K (Hartree): -351.160002
Heat capacity at 298.15 K (cal/mol K): 40.57
Atomization energy at 0 K (kcal/mol): -2196.2815000001
Atomization energy at 298.15 K (kcal/mol): -2209.9398608941
Atomization enthalpy at 298.15 K (kcal/mol): -2222.980752932
Atomization free energy at 298.15 K (kcal/mol): -2042.6490990391