Molecule SMILES: CN1CC(O)(C1)C1CN1
Rotational constants A, B, C (GHz): 4.12045, 0.95871, 0.945
Dipole moment mu (Debye): 2.4834
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1356.5019
Zero-point vibrational energy (Hartree): 0.182505
Internal energy at 0 K (Hartree): -420.347803
Internal energy at 298.15 K (Hartree): -420.338695
Enthalpy at 298.15 K (Hartree): -420.337751
Free energy at 298.15 K (Hartree): -420.38157
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1902.352519346
Atomization energy at 298.15 K (kcal/mol): -1915.300540052
Atomization enthalpy at 298.15 K (kcal/mol): -1927.15544008
Atomization free energy at 298.15 K (kcal/mol): -1760.299541962