Molecule SMILES: CN1C2CC(=NO)C12C
Rotational constants A, B, C (GHz): 2.45467, 1.33457, 1.13208
Dipole moment mu (Debye): 0.5335
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1179.2235
Zero-point vibrational energy (Hartree): 0.157096
Internal energy at 0 K (Hartree): -419.121479
Internal energy at 298.15 K (Hartree): -419.11215
Enthalpy at 298.15 K (Hartree): -419.111205
Free energy at 298.15 K (Hartree): -419.155267
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -1760.674792344
Atomization energy at 298.15 K (kcal/mol): -1771.707028073
Atomization enthalpy at 298.15 K (kcal/mol): -1782.375308582
Atomization free energy at 298.15 K (kcal/mol): -1632.005954421