Molecule SMILES: CN1C2CC3CC2(C)C13
Rotational constants A, B, C (GHz): 2.41979, 1.92395, 1.40732
Dipole moment mu (Debye): 1.0173
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1035.6028
Zero-point vibrational energy (Hartree): 0.195579
Internal energy at 0 K (Hartree): -367.163063
Internal energy at 298.15 K (Hartree): -367.155075
Enthalpy at 298.15 K (Hartree): -367.154131
Free energy at 298.15 K (Hartree): -367.194883
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -2071.706530793
Atomization energy at 298.15 K (kcal/mol): -2086.2471693411
Atomization enthalpy at 298.15 K (kcal/mol): -2098.695065374
Atomization free energy at 298.15 K (kcal/mol): -1922.310443091