Molecule SMILES: C1CC1C12C3CC1CN23
Rotational constants A, B, C (GHz): 3.75826, 1.31404, 1.24731
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1099.7476
Zero-point vibrational energy (Hartree): 0.172905
Internal energy at 0 K (Hartree): -365.933391
Internal energy at 298.15 K (Hartree): -365.925971
Enthalpy at 298.15 K (Hartree): -365.925027
Free energy at 298.15 K (Hartree): -365.96554
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1927.927903659
Atomization energy at 298.15 K (kcal/mol): -1941.0478618311
Atomization enthalpy at 298.15 K (kcal/mol): -1952.309765854
Atomization free energy at 298.15 K (kcal/mol): -1792.10922819