Molecule SMILES: OC1CC11CC2CN12
Rotational constants A, B, C (GHz): 4.13547, 1.65151, 1.60755
Dipole moment mu (Debye): 1.1059
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 871.4391
Zero-point vibrational energy (Hartree): 0.142112
Internal energy at 0 K (Hartree): -363.788698
Internal energy at 298.15 K (Hartree): -363.781505
Enthalpy at 298.15 K (Hartree): -363.780561
Free energy at 298.15 K (Hartree): -363.81982
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1604.6465620211
Atomization energy at 298.15 K (kcal/mol): -1615.2420514861
Atomization enthalpy at 298.15 K (kcal/mol): -1624.725595003
Atomization free energy at 298.15 K (kcal/mol): -1490.425491314