Molecule SMILES: CCC(CC(C)O)C#C
Rotational constants A, B, C (GHz): 2.35915, 0.9008, 0.74252
Dipole moment mu (Debye): 2.0712
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1651.8357
Zero-point vibrational energy (Hartree): 0.202085
Internal energy at 0 K (Hartree): -388.266399
Internal energy at 298.15 K (Hartree): -388.254928
Enthalpy at 298.15 K (Hartree): -388.253984
Free energy at 298.15 K (Hartree): -388.303874
Heat capacity at 298.15 K (cal/mol K): 41.556
Atomization energy at 0 K (kcal/mol): -2148.479119398
Atomization energy at 298.15 K (kcal/mol): -2161.7226968431
Atomization enthalpy at 298.15 K (kcal/mol): -2174.763588881
Atomization free energy at 298.15 K (kcal/mol): -1995.9981974521