Molecule SMILES: C#CC1OCOC1C#N
Rotational constants A, B, C (GHz): 2.14365, 1.83204, 1.15003
Dipole moment mu (Debye): 2.799
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1026.6522
Zero-point vibrational energy (Hartree): 0.100194
Internal energy at 0 K (Hartree): -436.643596
Internal energy at 298.15 K (Hartree): -436.63544
Enthalpy at 298.15 K (Hartree): -436.634496
Free energy at 298.15 K (Hartree): -436.677512
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1473.7550872201
Atomization energy at 298.15 K (kcal/mol): -1481.080627286
Atomization enthalpy at 298.15 K (kcal/mol): -1488.784555279
Atomization free energy at 298.15 K (kcal/mol): -1378.646058126