Molecule SMILES: CC1C2COC(=N)C1N2
Rotational constants A, B, C (GHz): 2.29198, 1.7297, 1.58999
Dipole moment mu (Debye): 3.7781
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 983.4975
Zero-point vibrational energy (Hartree): 0.162229
Internal energy at 0 K (Hartree): -419.1954
Internal energy at 298.15 K (Hartree): -419.187727
Enthalpy at 298.15 K (Hartree): -419.186783
Free energy at 298.15 K (Hartree): -419.227333
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1807.0608851331
Atomization energy at 298.15 K (kcal/mol): -1819.132275766
Atomization enthalpy at 298.15 K (kcal/mol): -1829.801183784
Atomization free energy at 298.15 K (kcal/mol): -1677.228018015