Molecule SMILES: CN(C)C1C2OC=NC12
Rotational constants A, B, C (GHz): 2.87504, 1.48463, 1.33143
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1052.7651
Zero-point vibrational energy (Hartree): 0.159736
Internal energy at 0 K (Hartree): -419.180592
Internal energy at 298.15 K (Hartree): -419.172257
Enthalpy at 298.15 K (Hartree): -419.171313
Free energy at 298.15 K (Hartree): -419.213601
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1797.768731861
Atomization energy at 298.15 K (kcal/mol): -1809.424711536
Atomization enthalpy at 298.15 K (kcal/mol): -1820.093619554
Atomization free energy at 298.15 K (kcal/mol): -1668.611064427