Molecule SMILES: OCC1C2CC3(CC3)N12
Rotational constants A, B, C (GHz): 2.5731, 1.4827, 1.14736
Dipole moment mu (Debye): 2.085
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1130.619
Zero-point vibrational energy (Hartree): 0.170943
Internal energy at 0 K (Hartree): -403.075273
Internal energy at 298.15 K (Hartree): -403.066778
Enthalpy at 298.15 K (Hartree): -403.065834
Free energy at 298.15 K (Hartree): -403.108316
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -1880.284282834
Atomization energy at 298.15 K (kcal/mol): -1892.729041322
Atomization enthalpy at 298.15 K (kcal/mol): -1903.990945345
Atomization free energy at 298.15 K (kcal/mol): -1744.770576739