Molecule SMILES: CCC(COC)C#CC
Rotational constants A, B, C (GHz): 2.08285, 0.81219, 0.60741
Dipole moment mu (Debye): 1.1794
Isotropic polarizability alpha (Bohr^3): 92.56
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1921.0985
Zero-point vibrational energy (Hartree): 0.202352
Internal energy at 0 K (Hartree): -388.265439
Internal energy at 298.15 K (Hartree): -388.253496
Enthalpy at 298.15 K (Hartree): -388.252552
Free energy at 298.15 K (Hartree): -388.304584
Heat capacity at 298.15 K (cal/mol K): 40.457
Atomization energy at 0 K (kcal/mol): -2147.8767107581
Atomization energy at 298.15 K (kcal/mol): -2160.824103955
Atomization enthalpy at 298.15 K (kcal/mol): -2173.864995993
Atomization free energy at 298.15 K (kcal/mol): -1996.443728842