Molecule SMILES: O=C1OC(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.36295, 1.40908, 1.15298
Dipole moment mu (Debye): 3.7396
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.3009
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1005.1666
Zero-point vibrational energy (Hartree): 0.090301
Internal energy at 0 K (Hartree): -452.759628
Internal energy at 298.15 K (Hartree): -452.752587
Enthalpy at 298.15 K (Hartree): -452.751643
Free energy at 298.15 K (Hartree): -452.791644
Heat capacity at 298.15 K (cal/mol K): 25.754
Atomization energy at 0 K (kcal/mol): -1397.9620401641
Atomization energy at 298.15 K (kcal/mol): -1405.0980725121
Atomization enthalpy at 298.15 K (kcal/mol): -1412.2090045
Atomization free energy at 298.15 K (kcal/mol): -1308.0381179371