Molecule SMILES: CN1CC(=NO)C1
Rotational constants A, B, C (GHz): 8.25733, 1.54097, 1.35814
Dipole moment mu (Debye): 0.896
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 874.4591
Zero-point vibrational energy (Hartree): 0.123935
Internal energy at 0 K (Hartree): -341.759398
Internal energy at 298.15 K (Hartree): -341.752112
Enthalpy at 298.15 K (Hartree): -341.751167
Free energy at 298.15 K (Hartree): -341.790591
Heat capacity at 298.15 K (cal/mol K): 26.31
Atomization energy at 0 K (kcal/mol): -1341.504427925
Atomization energy at 298.15 K (kcal/mol): -1350.263198547
Atomization enthalpy at 298.15 K (kcal/mol): -1358.560750054
Atomization free energy at 298.15 K (kcal/mol): -1242.832402729