Molecule SMILES: CN1CC2OC=NC2C1
Rotational constants A, B, C (GHz): 3.78143, 1.37897, 1.15529
Dipole moment mu (Debye): 1.7405
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1082.6356
Zero-point vibrational energy (Hartree): 0.162539
Internal energy at 0 K (Hartree): -419.21641
Internal energy at 298.15 K (Hartree): -419.208897
Enthalpy at 298.15 K (Hartree): -419.207953
Free energy at 298.15 K (Hartree): -419.248629
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1820.244849223
Atomization energy at 298.15 K (kcal/mol): -1832.416641296
Atomization enthalpy at 298.15 K (kcal/mol): -1843.085549314
Atomization free energy at 298.15 K (kcal/mol): -1690.591449679