Molecule SMILES: CC1CNC(CO1)C#N
Rotational constants A, B, C (GHz): 4.44062, 0.9776, 0.84381
Dipole moment mu (Debye): 3.9672
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1354.8963
Zero-point vibrational energy (Hartree): 0.16079
Internal energy at 0 K (Hartree): -419.218441
Internal energy at 298.15 K (Hartree): -419.20985
Enthalpy at 298.15 K (Hartree): -419.208906
Free energy at 298.15 K (Hartree): -419.251588
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1821.519320002
Atomization energy at 298.15 K (kcal/mol): -1833.0146573731
Atomization enthalpy at 298.15 K (kcal/mol): -1843.683565391
Atomization free energy at 298.15 K (kcal/mol): -1692.4482488101