Molecule SMILES: CCC#CC(C)CCO
Rotational constants A, B, C (GHz): 2.81094, 0.58791, 0.5023
Dipole moment mu (Debye): 1.228
Isotropic polarizability alpha (Bohr^3): 92.62
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 2247.8215
Zero-point vibrational energy (Hartree): 0.203075
Internal energy at 0 K (Hartree): -388.268968
Internal energy at 298.15 K (Hartree): -388.257172
Enthalpy at 298.15 K (Hartree): -388.256228
Free energy at 298.15 K (Hartree): -388.308258
Heat capacity at 298.15 K (cal/mol K): 40.792
Atomization energy at 0 K (kcal/mol): -2150.091190019
Atomization energy at 298.15 K (kcal/mol): -2163.1308270391
Atomization enthalpy at 298.15 K (kcal/mol): -2176.171719077
Atomization free energy at 298.15 K (kcal/mol): -1998.7491969081