Molecule SMILES: CC1N2CC(O)C12C#N
Rotational constants A, B, C (GHz): 2.28473, 1.4628, 1.24258
Dipole moment mu (Debye): 3.6776
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1087.6852
Zero-point vibrational energy (Hartree): 0.135625
Internal energy at 0 K (Hartree): -417.971077
Internal energy at 298.15 K (Hartree): -417.962462
Enthalpy at 298.15 K (Hartree): -417.961518
Free energy at 298.15 K (Hartree): -418.004065
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1666.63880364
Atomization energy at 298.15 K (kcal/mol): -1676.3419753071
Atomization enthalpy at 298.15 K (kcal/mol): -1685.824891315
Atomization free energy at 298.15 K (kcal/mol): -1550.838920289