Molecule SMILES: OC(C#C)C1OCCO1
Rotational constants A, B, C (GHz): 3.53751, 1.12908, 1.05494
Dipole moment mu (Debye): 2.0163
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1181.2431
Zero-point vibrational energy (Hartree): 0.134882
Internal energy at 0 K (Hartree): -458.917153
Internal energy at 298.15 K (Hartree): -458.90839
Enthalpy at 298.15 K (Hartree): -458.907446
Free energy at 298.15 K (Hartree): -458.951086
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1657.0002654001
Atomization energy at 298.15 K (kcal/mol): -1666.6105657351
Atomization enthalpy at 298.15 K (kcal/mol): -1676.093481743
Atomization free energy at 298.15 K (kcal/mol): -1541.897544548