Molecule SMILES: CN1CC11C2C3C1CN23
Rotational constants A, B, C (GHz): 3.84293, 1.41516, 1.262
Dipole moment mu (Debye): 0.8383
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1050.3745
Zero-point vibrational energy (Hartree): 0.159978
Internal energy at 0 K (Hartree): -381.958801
Internal energy at 298.15 K (Hartree): -381.951364
Enthalpy at 298.15 K (Hartree): -381.95042
Free energy at 298.15 K (Hartree): -381.990397
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1795.268736005
Atomization energy at 298.15 K (kcal/mol): -1807.4888462711
Atomization enthalpy at 298.15 K (kcal/mol): -1818.157754289
Atomization free energy at 298.15 K (kcal/mol): -1665.480422026