Molecule SMILES: CCN1CC1(C)CCO
Rotational constants A, B, C (GHz): 3.71221, 0.72004, 0.67308
Dipole moment mu (Debye): 2.3225
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1792.7218
Zero-point vibrational energy (Hartree): 0.214821
Internal energy at 0 K (Hartree): -405.519213
Internal energy at 298.15 K (Hartree): -405.508046
Enthalpy at 298.15 K (Hartree): -405.507101
Free energy at 298.15 K (Hartree): -405.555891
Heat capacity at 298.15 K (cal/mol K): 40.407
Atomization energy at 0 K (kcal/mol): -2158.175388466
Atomization energy at 298.15 K (kcal/mol): -2172.497653882
Atomization enthalpy at 298.15 K (kcal/mol): -2186.130914416
Atomization free energy at 298.15 K (kcal/mol): -1998.200754042