Molecule SMILES: OCC1COC(=N1)C#N
Rotational constants A, B, C (GHz): 3.40695, 1.03807, 0.83442
Dipole moment mu (Debye): 3.8422
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1304.7792
Zero-point vibrational energy (Hartree): 0.113369
Internal energy at 0 K (Hartree): -453.9571
Internal energy at 298.15 K (Hartree): -453.948845
Enthalpy at 298.15 K (Hartree): -453.947901
Free energy at 298.15 K (Hartree): -453.99084
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1521.5348774981
Atomization energy at 298.15 K (kcal/mol): -1529.686219408
Atomization enthalpy at 298.15 K (kcal/mol): -1537.983143406
Atomization free energy at 298.15 K (kcal/mol): -1419.321819015