Molecule SMILES: CN1CC=CC(=NO)C1
Rotational constants A, B, C (GHz): 3.37102, 1.12263, 0.87285
Dipole moment mu (Debye): 1.2985
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1325.0161
Zero-point vibrational energy (Hartree): 0.159688
Internal energy at 0 K (Hartree): -419.168755
Internal energy at 298.15 K (Hartree): -419.160166
Enthalpy at 298.15 K (Hartree): -419.159222
Free energy at 298.15 K (Hartree): -419.201737
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1790.340907828
Atomization energy at 298.15 K (kcal/mol): -1801.8375002171
Atomization enthalpy at 298.15 K (kcal/mol): -1812.506408235
Atomization free energy at 298.15 K (kcal/mol): -1661.166297651