Molecule SMILES: CC1NC2(CC2)C1=NO
Rotational constants A, B, C (GHz): 2.37684, 1.41161, 0.99996
Dipole moment mu (Debye): 1.0612
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1227.5867
Zero-point vibrational energy (Hartree): 0.15794
Internal energy at 0 K (Hartree): -419.127586
Internal energy at 298.15 K (Hartree): -419.118439
Enthalpy at 298.15 K (Hartree): -419.117495
Free energy at 298.15 K (Hartree): -419.161412
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1764.5069898071
Atomization energy at 298.15 K (kcal/mol): -1775.6534321741
Atomization enthalpy at 298.15 K (kcal/mol): -1786.322340192
Atomization free energy at 298.15 K (kcal/mol): -1635.861997226