Molecule SMILES: OC(COC=N)C#N
Rotational constants A, B, C (GHz): 3.47224, 1.31551, 1.00442
Dipole moment mu (Debye): 3.7807
Isotropic polarizability alpha (Bohr^3): 60
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1097.9735
Zero-point vibrational energy (Hartree): 0.105636
Internal energy at 0 K (Hartree): -415.850388
Internal energy at 298.15 K (Hartree): -415.841728
Enthalpy at 298.15 K (Hartree): -415.840784
Free energy at 298.15 K (Hartree): -415.88464
Heat capacity at 298.15 K (cal/mol K): 29.162
Atomization energy at 0 K (kcal/mol): -1358.4201880381
Atomization energy at 298.15 K (kcal/mol): -1365.42820855
Atomization enthalpy at 298.15 K (kcal/mol): -1373.132764052
Atomization free energy at 298.15 K (kcal/mol): -1265.655532568