Molecule SMILES: CC1N2CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.54916, 1.72449, 1.31996
Dipole moment mu (Debye): 1.1478
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1009.9911
Zero-point vibrational energy (Hartree): 0.148097
Internal energy at 0 K (Hartree): -439.069556
Internal energy at 298.15 K (Hartree): -439.061655
Enthalpy at 298.15 K (Hartree): -439.060711
Free energy at 298.15 K (Hartree): -439.101551
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1740.363581032
Atomization energy at 298.15 K (kcal/mol): -1751.403346869
Atomization enthalpy at 298.15 K (kcal/mol): -1761.4792588821
Atomization free energy at 298.15 K (kcal/mol): -1617.307183605