Molecule SMILES: CCC(CCO)C#CC
Rotational constants A, B, C (GHz): 1.54761, 0.97058, 0.62465
Dipole moment mu (Debye): 1.4899
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1855.4858
Zero-point vibrational energy (Hartree): 0.202569
Internal energy at 0 K (Hartree): -388.271796
Internal energy at 298.15 K (Hartree): -388.259744
Enthalpy at 298.15 K (Hartree): -388.258799
Free energy at 298.15 K (Hartree): -388.312122
Heat capacity at 298.15 K (cal/mol K): 41.007
Atomization energy at 0 K (kcal/mol): -2151.865785471
Atomization energy at 298.15 K (kcal/mol): -2164.7447801871
Atomization enthalpy at 298.15 K (kcal/mol): -2177.785044716
Atomization free energy at 298.15 K (kcal/mol): -2001.173891684