Molecule SMILES: OC12CCC3(O)C1NC23
Rotational constants A, B, C (GHz): 2.83782, 1.86981, 1.31618
Dipole moment mu (Debye): 2.4271
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 961.5872
Zero-point vibrational energy (Hartree): 0.149158
Internal energy at 0 K (Hartree): -439.027559
Internal energy at 298.15 K (Hartree): -439.020278
Enthalpy at 298.15 K (Hartree): -439.019334
Free energy at 298.15 K (Hartree): -439.058615
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1714.0100855591
Atomization energy at 298.15 K (kcal/mol): -1725.4389069761
Atomization enthalpy at 298.15 K (kcal/mol): -1735.514818989
Atomization free energy at 298.15 K (kcal/mol): -1590.364457181