Molecule SMILES: CCC1(CC1(C)C)C#C
Rotational constants A, B, C (GHz): 2.04812, 1.43297, 0.99945
Dipole moment mu (Debye): 0.786
Isotropic polarizability alpha (Bohr^3): 93.19
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1321.6524
Zero-point vibrational energy (Hartree): 0.202249
Internal energy at 0 K (Hartree): -351.12468
Internal energy at 298.15 K (Hartree): -351.113835
Enthalpy at 298.15 K (Hartree): -351.112891
Free energy at 298.15 K (Hartree): -351.159745
Heat capacity at 298.15 K (cal/mol K): 41.036
Atomization energy at 0 K (kcal/mol): -2196.2250241901
Atomization energy at 298.15 K (kcal/mol): -2209.8620497781
Atomization enthalpy at 298.15 K (kcal/mol): -2222.902941816
Atomization free energy at 298.15 K (kcal/mol): -2042.487829226