Molecule SMILES: CC1OC(=N)N2CC12
Rotational constants A, B, C (GHz): 3.62714, 2.0889, 1.53192
Dipole moment mu (Debye): 4.2912
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 841.9825
Zero-point vibrational energy (Hartree): 0.131916
Internal energy at 0 K (Hartree): -379.916239
Internal energy at 298.15 K (Hartree): -379.909319
Enthalpy at 298.15 K (Hartree): -379.908375
Free energy at 298.15 K (Hartree): -379.94731
Heat capacity at 298.15 K (cal/mol K): 26.491
Atomization energy at 0 K (kcal/mol): -1536.075516046
Atomization energy at 298.15 K (kcal/mol): -1545.953135215
Atomization enthalpy at 298.15 K (kcal/mol): -1554.843682727
Atomization free energy at 298.15 K (kcal/mol): -1428.199816347