Molecule SMILES: C(CCO)CC#CCO
Rotational constants A, B, C (GHz): 6.64098, 0.3792, 0.36913
Dipole moment mu (Debye): 1.9247
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 2866.4004
Zero-point vibrational energy (Hartree): 0.179612
Internal energy at 0 K (Hartree): -424.185047
Internal energy at 298.15 K (Hartree): -424.173418
Enthalpy at 298.15 K (Hartree): -424.172474
Free energy at 298.15 K (Hartree): -424.225057
Heat capacity at 298.15 K (cal/mol K): 38.918
Atomization energy at 0 K (kcal/mol): -1961.0967743811
Atomization energy at 298.15 K (kcal/mol): -1972.4634724071
Atomization enthalpy at 298.15 K (kcal/mol): -1984.318372435
Atomization free energy at 298.15 K (kcal/mol): -1823.3215258501