Molecule SMILES: C#CCOc1ncco1
Rotational constants A, B, C (GHz): 7.56408, 0.82062, 0.74372
Dipole moment mu (Debye): 0.1936
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1428.8568
Zero-point vibrational energy (Hartree): 0.100364
Internal energy at 0 K (Hartree): -436.667923
Internal energy at 298.15 K (Hartree): -436.659961
Enthalpy at 298.15 K (Hartree): -436.659017
Free energy at 298.15 K (Hartree): -436.701512
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1489.020498663
Atomization energy at 298.15 K (kcal/mol): -1496.467775475
Atomization enthalpy at 298.15 K (kcal/mol): -1504.171703468
Atomization free energy at 298.15 K (kcal/mol): -1393.706274126