Molecule SMILES: OC1(CN2CC12)C1CN1
Rotational constants A, B, C (GHz): 3.7798, 1.18024, 1.15238
Dipole moment mu (Debye): 2.9176
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1139.4402
Zero-point vibrational energy (Hartree): 0.159826
Internal energy at 0 K (Hartree): -419.122875
Internal energy at 298.15 K (Hartree): -419.114627
Enthalpy at 298.15 K (Hartree): -419.113682
Free energy at 298.15 K (Hartree): -419.155691
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1761.5507949081
Atomization energy at 298.15 K (kcal/mol): -1773.2613678661
Atomization enthalpy at 298.15 K (kcal/mol): -1783.929648375
Atomization free energy at 298.15 K (kcal/mol): -1632.272018237