Molecule SMILES: CN1CC2(O)CCN=C12
Rotational constants A, B, C (GHz): 2.60111, 1.63831, 1.20856
Dipole moment mu (Debye): 1.4057
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1082.8835
Zero-point vibrational energy (Hartree): 0.159657
Internal energy at 0 K (Hartree): -419.177686
Internal energy at 298.15 K (Hartree): -419.16906
Enthalpy at 298.15 K (Hartree): -419.168116
Free energy at 298.15 K (Hartree): -419.210709
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1795.945190707
Atomization energy at 298.15 K (kcal/mol): -1807.418565263
Atomization enthalpy at 298.15 K (kcal/mol): -1818.087473281
Atomization free energy at 298.15 K (kcal/mol): -1666.796308399