Molecule SMILES: CCN1CC1
Rotational constants A, B, C (GHz): 12.65097, 3.37781, 3.01126
Dipole moment mu (Debye): 1.0617
Isotropic polarizability alpha (Bohr^3): 50.07
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 474.34
Zero-point vibrational energy (Hartree): 0.126034
Internal energy at 0 K (Hartree): -212.439286
Internal energy at 298.15 K (Hartree): -212.433577
Enthalpy at 298.15 K (Hartree): -212.432633
Free energy at 298.15 K (Hartree): -212.467838
Heat capacity at 298.15 K (cal/mol K): 20.247
Atomization energy at 0 K (kcal/mol): -1233.60739292
Atomization energy at 298.15 K (kcal/mol): -1242.467192491
Atomization enthalpy at 298.15 K (kcal/mol): -1250.17363052
Atomization free energy at 298.15 K (kcal/mol): -1145.41100297