Molecule SMILES: CC(=NO)C1CC2NC12
Rotational constants A, B, C (GHz): 3.98943, 0.97867, 0.9173
Dipole moment mu (Debye): 1.9561
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1317.8284
Zero-point vibrational energy (Hartree): 0.158852
Internal energy at 0 K (Hartree): -419.119618
Internal energy at 298.15 K (Hartree): -419.110775
Enthalpy at 298.15 K (Hartree): -419.109831
Free energy at 298.15 K (Hartree): -419.153639
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -1759.506998095
Atomization energy at 298.15 K (kcal/mol): -1770.844203198
Atomization enthalpy at 298.15 K (kcal/mol): -1781.513111216
Atomization free energy at 298.15 K (kcal/mol): -1630.984369769