Molecule SMILES: CCN1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.31658, 1.16047, 1.06186
Dipole moment mu (Debye): 1.0414
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1265.5195
Zero-point vibrational energy (Hartree): 0.194111
Internal energy at 0 K (Hartree): -367.15076
Internal energy at 298.15 K (Hartree): -367.142016
Enthalpy at 298.15 K (Hartree): -367.141072
Free energy at 298.15 K (Hartree): -367.18418
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -2063.986287566
Atomization energy at 298.15 K (kcal/mol): -2078.0525293101
Atomization enthalpy at 298.15 K (kcal/mol): -2090.500425343
Atomization free energy at 298.15 K (kcal/mol): -1915.594214264