Molecule SMILES: OCC1(C#C)C2COC12
Rotational constants A, B, C (GHz): 2.42885, 1.50929, 1.10468
Dipole moment mu (Debye): 2.1888
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1113.1199
Zero-point vibrational energy (Hartree): 0.134038
Internal energy at 0 K (Hartree): -421.731011
Internal energy at 298.15 K (Hartree): -421.72226
Enthalpy at 298.15 K (Hartree): -421.721316
Free energy at 298.15 K (Hartree): -421.765152
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1676.8703378851
Atomization energy at 298.15 K (kcal/mol): -1686.488795837
Atomization enthalpy at 298.15 K (kcal/mol): -1695.971711845
Atomization free energy at 298.15 K (kcal/mol): -1562.154162577