Molecule SMILES: NC1C2OC2C1(N)C#N
Rotational constants A, B, C (GHz): 2.56541, 1.45085, 1.32014
Dipole moment mu (Debye): 2.6249
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1022.6772
Zero-point vibrational energy (Hartree): 0.124612
Internal energy at 0 K (Hartree): -434.020896
Internal energy at 298.15 K (Hartree): -434.012439
Enthalpy at 298.15 K (Hartree): -434.011495
Free energy at 298.15 K (Hartree): -434.05367
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1549.296503167
Atomization energy at 298.15 K (kcal/mol): -1558.209641003
Atomization enthalpy at 298.15 K (kcal/mol): -1567.099561006
Atomization free energy at 298.15 K (kcal/mol): -1439.739706857