Molecule SMILES: C#CCOC1OCC=C1
Rotational constants A, B, C (GHz): 4.95124, 0.82068, 0.77681
Dipole moment mu (Debye): 1.3746
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1471.7451
Zero-point vibrational energy (Hartree): 0.134214
Internal energy at 0 K (Hartree): -421.780643
Internal energy at 298.15 K (Hartree): -421.771933
Enthalpy at 298.15 K (Hartree): -421.770989
Free energy at 298.15 K (Hartree): -421.815157
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1708.0148645731
Atomization energy at 298.15 K (kcal/mol): -1717.659050394
Atomization enthalpy at 298.15 K (kcal/mol): -1727.141966402
Atomization free energy at 298.15 K (kcal/mol): -1593.532750122