Molecule SMILES: CC1C2CN1CC(=N)O2
Rotational constants A, B, C (GHz): 3.53236, 1.33685, 1.24816
Dipole moment mu (Debye): 2.975
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1081.4868
Zero-point vibrational energy (Hartree): 0.161295
Internal energy at 0 K (Hartree): -419.187429
Internal energy at 298.15 K (Hartree): -419.17978
Enthalpy at 298.15 K (Hartree): -419.178836
Free energy at 298.15 K (Hartree): -419.219419
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1802.0590108941
Atomization energy at 298.15 K (kcal/mol): -1814.1454617431
Atomization enthalpy at 298.15 K (kcal/mol): -1824.814369761
Atomization free energy at 298.15 K (kcal/mol): -1672.2619117891