Molecule SMILES: CCCC(OC)C#CC
Rotational constants A, B, C (GHz): 2.22098, 0.78159, 0.60084
Dipole moment mu (Debye): 1.3108
Isotropic polarizability alpha (Bohr^3): 92.59
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1953.215
Zero-point vibrational energy (Hartree): 0.202118
Internal energy at 0 K (Hartree): -388.265618
Internal energy at 298.15 K (Hartree): -388.253688
Enthalpy at 298.15 K (Hartree): -388.252744
Free energy at 298.15 K (Hartree): -388.304511
Heat capacity at 298.15 K (cal/mol K): 40.587
Atomization energy at 0 K (kcal/mol): -2147.9890348691
Atomization energy at 298.15 K (kcal/mol): -2160.9445856831
Atomization enthalpy at 298.15 K (kcal/mol): -2173.985477721
Atomization free energy at 298.15 K (kcal/mol): -1996.397920685