Molecule SMILES: COC1(C)CC1N1CC1
Rotational constants A, B, C (GHz): 2.50668, 1.30614, 1.1015
Dipole moment mu (Debye): 1.8824
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1240.488
Zero-point vibrational energy (Hartree): 0.192131
Internal energy at 0 K (Hartree): -404.283584
Internal energy at 298.15 K (Hartree): -404.273713
Enthalpy at 298.15 K (Hartree): -404.272768
Free energy at 298.15 K (Hartree): -404.31824
Heat capacity at 298.15 K (cal/mol K): 36.798
Atomization energy at 0 K (kcal/mol): -2010.6586902191
Atomization energy at 298.15 K (kcal/mol): -2024.017101811
Atomization enthalpy at 298.15 K (kcal/mol): -2036.464370335
Atomization free energy at 298.15 K (kcal/mol): -1862.786194369