Molecule SMILES: CN=C(N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.40619, 1.40322, 0.96745
Dipole moment mu (Debye): 5.5108
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1206.5027
Zero-point vibrational energy (Hartree): 0.12267
Internal energy at 0 K (Hartree): -434.052491
Internal energy at 298.15 K (Hartree): -434.043191
Enthalpy at 298.15 K (Hartree): -434.042247
Free energy at 298.15 K (Hartree): -434.086834
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1569.122650022
Atomization energy at 298.15 K (kcal/mol): -1577.506797771
Atomization enthalpy at 298.15 K (kcal/mol): -1586.396717774
Atomization free energy at 298.15 K (kcal/mol): -1460.550415333