Molecule SMILES: OCC1OC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.49319, 1.18715, 0.89245
Dipole moment mu (Debye): 1.5402
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1277.3605
Zero-point vibrational energy (Hartree): 0.108109
Internal energy at 0 K (Hartree): -420.518366
Internal energy at 298.15 K (Hartree): -420.508931
Enthalpy at 298.15 K (Hartree): -420.507987
Free energy at 298.15 K (Hartree): -420.552835
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1543.7763064941
Atomization energy at 298.15 K (kcal/mol): -1551.1884428021
Atomization enthalpy at 298.15 K (kcal/mol): -1559.4853668
Atomization free energy at 298.15 K (kcal/mol): -1442.63691591