Molecule SMILES: COC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 5.01537, 0.7896, 0.7417
Dipole moment mu (Debye): 1.2056
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1605.9446
Zero-point vibrational energy (Hartree): 0.193447
Internal energy at 0 K (Hartree): -404.29284
Internal energy at 298.15 K (Hartree): -404.283479
Enthalpy at 298.15 K (Hartree): -404.282535
Free energy at 298.15 K (Hartree): -404.327628
Heat capacity at 298.15 K (cal/mol K): 34.701
Atomization energy at 0 K (kcal/mol): -2016.4669135231
Atomization energy at 298.15 K (kcal/mol): -2030.145354705
Atomization enthalpy at 298.15 K (kcal/mol): -2042.593250738
Atomization free energy at 298.15 K (kcal/mol): -1868.6772488611