Molecule SMILES: CCC#CC1(CC)CO1
Rotational constants A, B, C (GHz): 2.56726, 0.85848, 0.70191
Dipole moment mu (Debye): 1.9433
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1704.8102
Zero-point vibrational energy (Hartree): 0.179799
Internal energy at 0 K (Hartree): -387.053422
Internal energy at 298.15 K (Hartree): -387.042796
Enthalpy at 298.15 K (Hartree): -387.041852
Free energy at 298.15 K (Hartree): -387.090626
Heat capacity at 298.15 K (cal/mol K): 37.542
Atomization energy at 0 K (kcal/mol): -2015.1767550191
Atomization energy at 298.15 K (kcal/mol): -2027.1734720811
Atomization enthalpy at 298.15 K (kcal/mol): -2039.028372109
Atomization free energy at 298.15 K (kcal/mol): -1875.8967399061