Molecule SMILES: CCC1OC(C#C)C1O
Rotational constants A, B, C (GHz): 2.29674, 1.23801, 1.11025
Dipole moment mu (Debye): 0.7239
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1229.7073
Zero-point vibrational energy (Hartree): 0.156771
Internal energy at 0 K (Hartree): -422.973434
Internal energy at 298.15 K (Hartree): -422.963784
Enthalpy at 298.15 K (Hartree): -422.96284
Free energy at 298.15 K (Hartree): -423.008275
Heat capacity at 298.15 K (cal/mol K): 35.425
Atomization energy at 0 K (kcal/mol): -1828.6503322781
Atomization energy at 298.15 K (kcal/mol): -1839.481765127
Atomization enthalpy at 298.15 K (kcal/mol): -1850.150673145
Atomization free energy at 298.15 K (kcal/mol): -1701.0024514981