Molecule SMILES: OCC(C#C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.28096, 1.24923, 0.99543
Dipole moment mu (Debye): 1.9068
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1262.922
Zero-point vibrational energy (Hartree): 0.15642
Internal energy at 0 K (Hartree): -422.96867
Internal energy at 298.15 K (Hartree): -422.958818
Enthalpy at 298.15 K (Hartree): -422.957874
Free energy at 298.15 K (Hartree): -423.00325
Heat capacity at 298.15 K (cal/mol K): 37.02
Atomization energy at 0 K (kcal/mol): -1825.660879402
Atomization energy at 298.15 K (kcal/mol): -1836.3655554331
Atomization enthalpy at 298.15 K (kcal/mol): -1847.034463451
Atomization free energy at 298.15 K (kcal/mol): -1697.8492187731