Molecule SMILES: CNC1C2OC(C)=NC12
Rotational constants A, B, C (GHz): 2.61778, 1.48656, 1.24557
Dipole moment mu (Debye): 1.5033
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1103.0414
Zero-point vibrational energy (Hartree): 0.159761
Internal energy at 0 K (Hartree): -419.196383
Internal energy at 298.15 K (Hartree): -419.187715
Enthalpy at 298.15 K (Hartree): -419.186771
Free energy at 298.15 K (Hartree): -419.229789
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1807.6777264801
Atomization energy at 298.15 K (kcal/mol): -1819.124745658
Atomization enthalpy at 298.15 K (kcal/mol): -1829.793653676
Atomization free energy at 298.15 K (kcal/mol): -1678.769180119