Molecule SMILES: CCC(C)(C)C#CC
Rotational constants A, B, C (GHz): 3.48201, 1.02209, 0.96935
Dipole moment mu (Debye): 0.1706
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1381.7378
Zero-point vibrational energy (Hartree): 0.196906
Internal energy at 0 K (Hartree): -313.061392
Internal energy at 298.15 K (Hartree): -313.050496
Enthalpy at 298.15 K (Hartree): -313.049552
Free energy at 298.15 K (Hartree): -313.098394
Heat capacity at 298.15 K (cal/mol K): 38.468
Atomization energy at 0 K (kcal/mol): -2060.359285546
Atomization energy at 298.15 K (kcal/mol): -2073.0751279221
Atomization enthalpy at 298.15 K (kcal/mol): -2085.523651464
Atomization free energy at 298.15 K (kcal/mol): -1916.96469392