Molecule SMILES: CN=COC(CN)C#N
Rotational constants A, B, C (GHz): 2.65696, 1.0066, 0.78061
Dipole moment mu (Debye): 5.0028
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1460.1091
Zero-point vibrational energy (Hartree): 0.146441
Internal energy at 0 K (Hartree): -435.260416
Internal energy at 298.15 K (Hartree): -435.250313
Enthalpy at 298.15 K (Hartree): -435.249368
Free energy at 298.15 K (Hartree): -435.296493
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1699.2548389331
Atomization energy at 298.15 K (kcal/mol): -1708.912202443
Atomization enthalpy at 298.15 K (kcal/mol): -1718.987486947
Atomization free energy at 298.15 K (kcal/mol): -1578.399743078