Molecule SMILES: CN1CC1C(O)C1CN1
Rotational constants A, B, C (GHz): 3.64608, 0.96686, 0.86099
Dipole moment mu (Debye): 2.5921
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1408.2778
Zero-point vibrational energy (Hartree): 0.182008
Internal energy at 0 K (Hartree): -420.335232
Internal energy at 298.15 K (Hartree): -420.325533
Enthalpy at 298.15 K (Hartree): -420.324589
Free energy at 298.15 K (Hartree): -420.3701
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1894.4641037071
Atomization energy at 298.15 K (kcal/mol): -1907.0412665941
Atomization enthalpy at 298.15 K (kcal/mol): -1918.896166622
Atomization free energy at 298.15 K (kcal/mol): -1753.102013732