Molecule SMILES: CCC(C)(C#C)C(C)O
Rotational constants A, B, C (GHz): 1.97516, 1.24893, 1.1743
Dipole moment mu (Debye): 1.2514
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1293.5596
Zero-point vibrational energy (Hartree): 0.201941
Internal energy at 0 K (Hartree): -388.267298
Internal energy at 298.15 K (Hartree): -388.256074
Enthalpy at 298.15 K (Hartree): -388.25513
Free energy at 298.15 K (Hartree): -388.302668
Heat capacity at 298.15 K (cal/mol K): 42.327
Atomization energy at 0 K (kcal/mol): -2149.043249989
Atomization energy at 298.15 K (kcal/mol): -2162.4418221571
Atomization enthalpy at 298.15 K (kcal/mol): -2175.482714195
Atomization free energy at 298.15 K (kcal/mol): -1995.2414215981