Molecule SMILES: CCC#CC(C)(C)CO
Rotational constants A, B, C (GHz): 3.04091, 0.69497, 0.66505
Dipole moment mu (Debye): 1.4652
Isotropic polarizability alpha (Bohr^3): 91.86
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1866.3218
Zero-point vibrational energy (Hartree): 0.202226
Internal energy at 0 K (Hartree): -388.27307
Internal energy at 298.15 K (Hartree): -388.261196
Enthalpy at 298.15 K (Hartree): -388.260252
Free energy at 298.15 K (Hartree): -388.311647
Heat capacity at 298.15 K (cal/mol K): 41.952
Atomization energy at 0 K (kcal/mol): -2152.6652319371
Atomization energy at 298.15 K (kcal/mol): -2165.6559232551
Atomization enthalpy at 298.15 K (kcal/mol): -2178.696815293
Atomization free energy at 298.15 K (kcal/mol): -2000.8758249091