Molecule SMILES: CC#CC(C)(C)C(C)C
Rotational constants A, B, C (GHz): 2.3451, 0.96903, 0.84315
Dipole moment mu (Debye): 0.2562
Isotropic polarizability alpha (Bohr^3): 97.88
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1587.7204
Zero-point vibrational energy (Hartree): 0.225086
Internal energy at 0 K (Hartree): -352.348375
Internal energy at 298.15 K (Hartree): -352.336237
Enthalpy at 298.15 K (Hartree): -352.335293
Free energy at 298.15 K (Hartree): -352.386253
Heat capacity at 298.15 K (cal/mol K): 43.909
Atomization energy at 0 K (kcal/mol): -2336.253030031
Atomization energy at 298.15 K (kcal/mol): -2350.8557919701
Atomization enthalpy at 298.15 K (kcal/mol): -2365.082676018
Atomization free energy at 298.15 K (kcal/mol): -2170.9100561121