Molecule SMILES: CC1CN1C1=CN=NO1
Rotational constants A, B, C (GHz): 3.80807, 1.22061, 1.05815
Dipole moment mu (Debye): 5.1278
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1132.2512
Zero-point vibrational energy (Hartree): 0.123754
Internal energy at 0 K (Hartree): -434.017847
Internal energy at 298.15 K (Hartree): -434.009902
Enthalpy at 298.15 K (Hartree): -434.008957
Free energy at 298.15 K (Hartree): -434.050951
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1547.383228226
Atomization energy at 298.15 K (kcal/mol): -1556.6176506701
Atomization enthalpy at 298.15 K (kcal/mol): -1565.506943164
Atomization free energy at 298.15 K (kcal/mol): -1438.033509886