Molecule SMILES: CCC(O)C#CCOC
Rotational constants A, B, C (GHz): 5.60824, 0.48912, 0.46565
Dipole moment mu (Debye): 2.6118
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 2414.2597
Zero-point vibrational energy (Hartree): 0.178746
Internal energy at 0 K (Hartree): -424.181279
Internal energy at 298.15 K (Hartree): -424.169727
Enthalpy at 298.15 K (Hartree): -424.168782
Free energy at 298.15 K (Hartree): -424.220441
Heat capacity at 298.15 K (cal/mol K): 39.123
Atomization energy at 0 K (kcal/mol): -1958.7323204691
Atomization energy at 298.15 K (kcal/mol): -1970.1473366881
Atomization enthalpy at 298.15 K (kcal/mol): -1982.001609207
Atomization free energy at 298.15 K (kcal/mol): -1820.424944306