Molecule SMILES: CCC(CC)(C#C)OC
Rotational constants A, B, C (GHz): 1.75543, 1.50156, 1.07666
Dipole moment mu (Debye): 1.3613
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1304.9181
Zero-point vibrational energy (Hartree): 0.201448
Internal energy at 0 K (Hartree): -388.250605
Internal energy at 298.15 K (Hartree): -388.239193
Enthalpy at 298.15 K (Hartree): -388.238249
Free energy at 298.15 K (Hartree): -388.28652
Heat capacity at 298.15 K (cal/mol K): 41.708
Atomization energy at 0 K (kcal/mol): -2138.5682422521
Atomization energy at 298.15 K (kcal/mol): -2151.8488427281
Atomization enthalpy at 298.15 K (kcal/mol): -2164.889734766
Atomization free energy at 298.15 K (kcal/mol): -1985.1084062661