Molecule SMILES: CC1COC(=N)C2CN12
Rotational constants A, B, C (GHz): 2.74742, 1.61923, 1.23213
Dipole moment mu (Debye): 2.7148
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1058.0411
Zero-point vibrational energy (Hartree): 0.161029
Internal energy at 0 K (Hartree): -419.189663
Internal energy at 298.15 K (Hartree): -419.181688
Enthalpy at 298.15 K (Hartree): -419.180744
Free energy at 298.15 K (Hartree): -419.222532
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1803.460866
Atomization energy at 298.15 K (kcal/mol): -1815.342748915
Atomization enthalpy at 298.15 K (kcal/mol): -1826.011656933
Atomization free energy at 298.15 K (kcal/mol): -1674.215347306