Molecule SMILES: CCC(OC)C#C
Rotational constants A, B, C (GHz): 3.25634, 2.09504, 1.3522
Dipole moment mu (Debye): 0.8236
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 916.5282
Zero-point vibrational energy (Hartree): 0.145426
Internal energy at 0 K (Hartree): -309.676929
Internal energy at 298.15 K (Hartree): -309.668207
Enthalpy at 298.15 K (Hartree): -309.667263
Free energy at 298.15 K (Hartree): -309.709861
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1586.962730892
Atomization energy at 298.15 K (kcal/mol): -1596.598759096
Atomization enthalpy at 298.15 K (kcal/mol): -1606.082930122
Atomization free energy at 298.15 K (kcal/mol): -1476.627195913