Molecule SMILES: OCC(O)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.16049, 1.38339, 1.13158
Dipole moment mu (Debye): 3.1322
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1147.6787
Zero-point vibrational energy (Hartree): 0.132783
Internal energy at 0 K (Hartree): -458.886869
Internal energy at 298.15 K (Hartree): -458.87742
Enthalpy at 298.15 K (Hartree): -458.876475
Free energy at 298.15 K (Hartree): -458.921294
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1637.9967828441
Atomization energy at 298.15 K (kcal/mol): -1647.176612005
Atomization enthalpy at 298.15 K (kcal/mol): -1656.658900504
Atomization free energy at 298.15 K (kcal/mol): -1523.20279642