Molecule SMILES: CCC12CC(N1)C2=NO
Rotational constants A, B, C (GHz): 2.33916, 1.37663, 1.04091
Dipole moment mu (Debye): 1.9542
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1219.8552
Zero-point vibrational energy (Hartree): 0.15844
Internal energy at 0 K (Hartree): -419.087094
Internal energy at 298.15 K (Hartree): -419.078188
Enthalpy at 298.15 K (Hartree): -419.077244
Free energy at 298.15 K (Hartree): -419.120763
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1739.097895379
Atomization energy at 298.15 K (kcal/mol): -1750.3955674151
Atomization enthalpy at 298.15 K (kcal/mol): -1761.0644754331
Atomization free energy at 298.15 K (kcal/mol): -1610.3543838851