Molecule SMILES: CCN1CC11CC(O)C1
Rotational constants A, B, C (GHz): 4.33014, 0.81926, 0.7724
Dipole moment mu (Debye): 1.233
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1567.6481
Zero-point vibrational energy (Hartree): 0.192908
Internal energy at 0 K (Hartree): -404.306912
Internal energy at 298.15 K (Hartree): -404.297339
Enthalpy at 298.15 K (Hartree): -404.296395
Free energy at 298.15 K (Hartree): -404.341452
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -2025.2972201711
Atomization energy at 298.15 K (kcal/mol): -2038.8426294451
Atomization enthalpy at 298.15 K (kcal/mol): -2051.290525478
Atomization free energy at 298.15 K (kcal/mol): -1877.351933277