Molecule SMILES: CCC(OC)C#CCO
Rotational constants A, B, C (GHz): 2.73237, 0.69862, 0.58548
Dipole moment mu (Debye): 1.0057
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1937.4691
Zero-point vibrational energy (Hartree): 0.179157
Internal energy at 0 K (Hartree): -424.1824
Internal energy at 298.15 K (Hartree): -424.170935
Enthalpy at 298.15 K (Hartree): -424.169991
Free energy at 298.15 K (Hartree): -424.220868
Heat capacity at 298.15 K (cal/mol K): 39.055
Atomization energy at 0 K (kcal/mol): -1959.435758058
Atomization energy at 298.15 K (kcal/mol): -1970.90536756
Atomization enthalpy at 298.15 K (kcal/mol): -1982.760267588
Atomization free energy at 298.15 K (kcal/mol): -1820.692890649