Molecule SMILES: CC(CCO)CCC#C
Rotational constants A, B, C (GHz): 4.21523, 0.54474, 0.50002
Dipole moment mu (Debye): 1.9669
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 2182.773
Zero-point vibrational energy (Hartree): 0.202467
Internal energy at 0 K (Hartree): -388.257962
Internal energy at 298.15 K (Hartree): -388.246417
Enthalpy at 298.15 K (Hartree): -388.245473
Free energy at 298.15 K (Hartree): -388.295842
Heat capacity at 298.15 K (cal/mol K): 40.902
Atomization energy at 0 K (kcal/mol): -2143.1848259651
Atomization energy at 298.15 K (kcal/mol): -2156.3819677441
Atomization enthalpy at 298.15 K (kcal/mol): -2169.422859782
Atomization free energy at 298.15 K (kcal/mol): -1990.958045164