Molecule SMILES: CCC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.33482, 1.35198, 1.20177
Dipole moment mu (Debye): 1.6139
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1143.0054
Zero-point vibrational energy (Hartree): 0.196272
Internal energy at 0 K (Hartree): -367.162331
Internal energy at 298.15 K (Hartree): -367.154489
Enthalpy at 298.15 K (Hartree): -367.153544
Free energy at 298.15 K (Hartree): -367.194452
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -2071.2471942051
Atomization energy at 298.15 K (kcal/mol): -2085.8794490671
Atomization enthalpy at 298.15 K (kcal/mol): -2098.326717591
Atomization free energy at 298.15 K (kcal/mol): -1922.0399867121