Molecule SMILES: NC1C(=N)OC11COC1
Rotational constants A, B, C (GHz): 3.13976, 1.28718, 1.07173
Dipole moment mu (Debye): 0.8145
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1133.8339
Zero-point vibrational energy (Hartree): 0.136322
Internal energy at 0 K (Hartree): -455.108206
Internal energy at 298.15 K (Hartree): -455.099818
Enthalpy at 298.15 K (Hartree): -455.098873
Free energy at 298.15 K (Hartree): -455.14166
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1616.012632538
Atomization energy at 298.15 K (kcal/mol): -1625.857621239
Atomization enthalpy at 298.15 K (kcal/mol): -1635.339909738
Atomization free energy at 298.15 K (kcal/mol): -1500.249144709