Molecule SMILES: OC1(COC(=N)C1)C#N
Rotational constants A, B, C (GHz): 2.70056, 1.30723, 1.18799
Dipole moment mu (Debye): 3.7491
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1078.8119
Zero-point vibrational energy (Hartree): 0.112617
Internal energy at 0 K (Hartree): -453.96676
Internal energy at 298.15 K (Hartree): -453.958565
Enthalpy at 298.15 K (Hartree): -453.957621
Free energy at 298.15 K (Hartree): -453.999768
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1527.5966144381
Atomization energy at 298.15 K (kcal/mol): -1535.785606888
Atomization enthalpy at 298.15 K (kcal/mol): -1544.082530886
Atomization free energy at 298.15 K (kcal/mol): -1424.9242193671