Molecule SMILES: CNC1C(=N)OC1(C)C
Rotational constants A, B, C (GHz): 2.09427, 1.40913, 1.05819
Dipole moment mu (Debye): 2.0172
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1262.6935
Zero-point vibrational energy (Hartree): 0.181151
Internal energy at 0 K (Hartree): -420.408381
Internal energy at 298.15 K (Hartree): -420.398283
Enthalpy at 298.15 K (Hartree): -420.397339
Free energy at 298.15 K (Hartree): -420.443342
Heat capacity at 298.15 K (cal/mol K): 37.101
Atomization energy at 0 K (kcal/mol): -1940.365759548
Atomization energy at 298.15 K (kcal/mol): -1952.692546344
Atomization enthalpy at 298.15 K (kcal/mol): -1964.547446372
Atomization free energy at 298.15 K (kcal/mol): -1799.06202791