Molecule SMILES: CC1(C)OCCC11CN1
Rotational constants A, B, C (GHz): 2.09288, 1.78118, 1.35759
Dipole moment mu (Debye): 1.5967
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1086.5159
Zero-point vibrational energy (Hartree): 0.194138
Internal energy at 0 K (Hartree): -404.335291
Internal energy at 298.15 K (Hartree): -404.326107
Enthalpy at 298.15 K (Hartree): -404.325163
Free energy at 298.15 K (Hartree): -404.369303
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -2043.1052980821
Atomization energy at 298.15 K (kcal/mol): -2056.894808357
Atomization enthalpy at 298.15 K (kcal/mol): -2069.34270439
Atomization free energy at 298.15 K (kcal/mol): -1894.828686436