Molecule SMILES: CCC(OC)C(C)C#C
Rotational constants A, B, C (GHz): 1.91958, 1.21992, 0.93398
Dipole moment mu (Debye): 1.4787
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1424.3466
Zero-point vibrational energy (Hartree): 0.201714
Internal energy at 0 K (Hartree): -388.253331
Internal energy at 298.15 K (Hartree): -388.241814
Enthalpy at 298.15 K (Hartree): -388.24087
Free energy at 298.15 K (Hartree): -388.290195
Heat capacity at 298.15 K (cal/mol K): 41.184
Atomization energy at 0 K (kcal/mol): -2140.2788317861
Atomization energy at 298.15 K (kcal/mol): -2153.493543817
Atomization enthalpy at 298.15 K (kcal/mol): -2166.534435855
Atomization free energy at 298.15 K (kcal/mol): -1987.414501841