Molecule SMILES: CC1N(C)C11CCC1O
Rotational constants A, B, C (GHz): 2.41144, 1.22375, 1.17363
Dipole moment mu (Debye): 1.2235
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1242.0368
Zero-point vibrational energy (Hartree): 0.192444
Internal energy at 0 K (Hartree): -404.307021
Internal energy at 298.15 K (Hartree): -404.297059
Enthalpy at 298.15 K (Hartree): -404.296115
Free energy at 298.15 K (Hartree): -404.341494
Heat capacity at 298.15 K (cal/mol K): 37.231
Atomization energy at 0 K (kcal/mol): -2025.3656186521
Atomization energy at 298.15 K (kcal/mol): -2038.6669269251
Atomization enthalpy at 298.15 K (kcal/mol): -2051.114822958
Atomization free energy at 298.15 K (kcal/mol): -1877.378288655