Molecule SMILES: N=C1OC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.55115, 1.51253, 1.09477
Dipole moment mu (Debye): 2.5455
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1068.33
Zero-point vibrational energy (Hartree): 0.101341
Internal energy at 0 K (Hartree): -432.838154
Internal energy at 298.15 K (Hartree): -432.830412
Enthalpy at 298.15 K (Hartree): -432.829468
Free energy at 298.15 K (Hartree): -432.870808
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1434.966873403
Atomization energy at 298.15 K (kcal/mol): -1442.5515746861
Atomization enthalpy at 298.15 K (kcal/mol): -1450.255502679
Atomization free energy at 298.15 K (kcal/mol): -1338.705737785