Molecule SMILES: CN1CC1C1=CN=NO1
Rotational constants A, B, C (GHz): 3.98205, 1.15472, 1.06919
Dipole moment mu (Debye): 2.8472
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1140.0131
Zero-point vibrational energy (Hartree): 0.124125
Internal energy at 0 K (Hartree): -434.010097
Internal energy at 298.15 K (Hartree): -434.002267
Enthalpy at 298.15 K (Hartree): -434.001323
Free energy at 298.15 K (Hartree): -434.042947
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1542.520033476
Atomization energy at 298.15 K (kcal/mol): -1551.8266194551
Atomization enthalpy at 298.15 K (kcal/mol): -1560.716539458
Atomization free energy at 298.15 K (kcal/mol): -1433.0109278501