Molecule SMILES: CCN1CC1(C)CO
Rotational constants A, B, C (GHz): 4.48921, 1.09469, 1.01784
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1248.5555
Zero-point vibrational energy (Hartree): 0.186722
Internal energy at 0 K (Hartree): -366.234
Internal energy at 298.15 K (Hartree): -366.224322
Enthalpy at 298.15 K (Hartree): -366.223377
Free energy at 298.15 K (Hartree): -366.268265
Heat capacity at 298.15 K (cal/mol K): 35.377
Atomization energy at 0 K (kcal/mol): -1883.392334911
Atomization energy at 298.15 K (kcal/mol): -1895.982675487
Atomization enthalpy at 298.15 K (kcal/mol): -1907.837575515
Atomization free energy at 298.15 K (kcal/mol): -1744.401601447