Molecule SMILES: CC#CCC(C)(C)C
Rotational constants A, B, C (GHz): 4.06697, 0.9551, 0.94357
Dipole moment mu (Debye): 0.1924
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1402.8308
Zero-point vibrational energy (Hartree): 0.196653
Internal energy at 0 K (Hartree): -313.065323
Internal energy at 298.15 K (Hartree): -313.054593
Enthalpy at 298.15 K (Hartree): -313.053649
Free energy at 298.15 K (Hartree): -313.101962
Heat capacity at 298.15 K (cal/mol K): 38.343
Atomization energy at 0 K (kcal/mol): -2062.826023425
Atomization energy at 298.15 K (kcal/mol): -2075.6460322951
Atomization enthalpy at 298.15 K (kcal/mol): -2088.094555837
Atomization free energy at 298.15 K (kcal/mol): -1919.2036460321