Molecule SMILES: CC12OC1C(=N)N1CC21
Rotational constants A, B, C (GHz): 2.90769, 1.68678, 1.31437
Dipole moment mu (Debye): 3.0241
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 995.7161
Zero-point vibrational energy (Hartree): 0.136664
Internal energy at 0 K (Hartree): -417.972498
Internal energy at 298.15 K (Hartree): -417.965047
Enthalpy at 298.15 K (Hartree): -417.964103
Free energy at 298.15 K (Hartree): -418.004103
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1667.530493929
Atomization energy at 298.15 K (kcal/mol): -1677.964086072
Atomization enthalpy at 298.15 K (kcal/mol): -1687.44700208
Atomization free energy at 298.15 K (kcal/mol): -1550.8627656311