Molecule SMILES: CC1(CN1)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.71269, 1.34164, 1.06761
Dipole moment mu (Debye): 3.242
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1103.1434
Zero-point vibrational energy (Hartree): 0.125289
Internal energy at 0 K (Hartree): -434.043884
Internal energy at 298.15 K (Hartree): -434.036145
Enthalpy at 298.15 K (Hartree): -434.035201
Free energy at 298.15 K (Hartree): -434.076739
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1563.721680059
Atomization energy at 298.15 K (kcal/mol): -1573.085369357
Atomization enthalpy at 298.15 K (kcal/mol): -1581.97528936
Atomization free energy at 298.15 K (kcal/mol): -1454.215711978