Molecule SMILES: CC(=N[O-])C12C[NH+]1CC2
Rotational constants A, B, C (GHz): 3.62253, 1.01577, 0.81846
Dipole moment mu (Debye): 3.9519
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1218
Electronic spatial extent r2 (Bohr^2): 1385.0584
Zero-point vibrational energy (Hartree): 0.158617
Internal energy at 0 K (Hartree): -419.154391
Internal energy at 298.15 K (Hartree): -419.145262
Enthalpy at 298.15 K (Hartree): -419.144317
Free energy at 298.15 K (Hartree): -419.188842
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1781.327368552
Atomization energy at 298.15 K (kcal/mol): -1792.485106081
Atomization enthalpy at 298.15 K (kcal/mol): -1803.15338659
Atomization free energy at 298.15 K (kcal/mol): -1653.074569096