Molecule SMILES: CN1CC(O)C1C1CN1
Rotational constants A, B, C (GHz): 2.45215, 1.37041, 1.01888
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1240.5951
Zero-point vibrational energy (Hartree): 0.183248
Internal energy at 0 K (Hartree): -420.342412
Internal energy at 298.15 K (Hartree): -420.333392
Enthalpy at 298.15 K (Hartree): -420.332448
Free energy at 298.15 K (Hartree): -420.376329
Heat capacity at 298.15 K (cal/mol K): 34.157
Atomization energy at 0 K (kcal/mol): -1898.9696183271
Atomization energy at 298.15 K (kcal/mol): -1911.972859825
Atomization enthalpy at 298.15 K (kcal/mol): -1923.827759853
Atomization free energy at 298.15 K (kcal/mol): -1757.010767293