Molecule SMILES: O=C1C2C3C(C#N)C1N23
Rotational constants A, B, C (GHz): 2.78216, 1.71207, 1.29083
Dipole moment mu (Debye): 4.0321
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 935.8609
Zero-point vibrational energy (Hartree): 0.090212
Internal energy at 0 K (Hartree): -415.568301
Internal energy at 298.15 K (Hartree): -415.561604
Enthalpy at 298.15 K (Hartree): -415.56066
Free energy at 298.15 K (Hartree): -415.599761
Heat capacity at 298.15 K (cal/mol K): 25.22
Atomization energy at 0 K (kcal/mol): -1414.5784784841
Atomization energy at 298.15 K (kcal/mol): -1421.931001437
Atomization enthalpy at 298.15 K (kcal/mol): -1429.041933425
Atomization free energy at 298.15 K (kcal/mol): -1324.561684925