Molecule SMILES: CC#CC(C)CCO
Rotational constants A, B, C (GHz): 4.03862, 0.79794, 0.6917
Dipole moment mu (Debye): 1.2309
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1650.5814
Zero-point vibrational energy (Hartree): 0.174161
Internal energy at 0 K (Hartree): -348.981232
Internal energy at 298.15 K (Hartree): -348.970539
Enthalpy at 298.15 K (Hartree): -348.969595
Free energy at 298.15 K (Hartree): -349.018835
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -1873.724931257
Atomization energy at 298.15 K (kcal/mol): -1884.790424963
Atomization enthalpy at 298.15 K (kcal/mol): -1896.052956495
Atomization free energy at 298.15 K (kcal/mol): -1743.8224106401