Molecule SMILES: O=COC1CCC2NC12
Rotational constants A, B, C (GHz): 4.2612, 0.95514, 0.85623
Dipole moment mu (Debye): 5.1337
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1341.1207
Zero-point vibrational energy (Hartree): 0.148932
Internal energy at 0 K (Hartree): -439.092867
Internal energy at 298.15 K (Hartree): -439.084838
Enthalpy at 298.15 K (Hartree): -439.083894
Free energy at 298.15 K (Hartree): -439.126708
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1754.9914433311
Atomization energy at 298.15 K (kcal/mol): -1765.950888016
Atomization enthalpy at 298.15 K (kcal/mol): -1776.026800029
Atomization free energy at 298.15 K (kcal/mol): -1633.0934275181