Molecule SMILES: OC1COC(=NC1)C#N
Rotational constants A, B, C (GHz): 5.00876, 0.99751, 0.85656
Dipole moment mu (Debye): 5.6182
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1261.6257
Zero-point vibrational energy (Hartree): 0.113397
Internal energy at 0 K (Hartree): -453.956274
Internal energy at 298.15 K (Hartree): -453.948159
Enthalpy at 298.15 K (Hartree): -453.947214
Free energy at 298.15 K (Hartree): -453.989151
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1521.0165550641
Atomization energy at 298.15 K (kcal/mol): -1529.255748234
Atomization enthalpy at 298.15 K (kcal/mol): -1537.552044723
Atomization free energy at 298.15 K (kcal/mol): -1418.261956314