Molecule SMILES: CN1C(=N)OC(C)=C1C
Rotational constants A, B, C (GHz): 2.31662, 1.66198, 0.98561
Dipole moment mu (Debye): 3.6617
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1211.8047
Zero-point vibrational energy (Hartree): 0.158035
Internal energy at 0 K (Hartree): -419.250866
Internal energy at 298.15 K (Hartree): -419.240988
Enthalpy at 298.15 K (Hartree): -419.240044
Free energy at 298.15 K (Hartree): -419.286102
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -1841.866299327
Atomization energy at 298.15 K (kcal/mol): -1852.554032615
Atomization enthalpy at 298.15 K (kcal/mol): -1863.222940633
Atomization free energy at 298.15 K (kcal/mol): -1714.106094436