Molecule SMILES: CN1CC11CCOC1
Rotational constants A, B, C (GHz): 4.08125, 1.56352, 1.37211
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 970.3036
Zero-point vibrational energy (Hartree): 0.166269
Internal energy at 0 K (Hartree): -365.032146
Internal energy at 298.15 K (Hartree): -365.024422
Enthalpy at 298.15 K (Hartree): -365.023478
Free energy at 298.15 K (Hartree): -365.064395
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1757.069753139
Atomization energy at 298.15 K (kcal/mol): -1769.1091408131
Atomization enthalpy at 298.15 K (kcal/mol): -1779.77867634
Atomization free energy at 298.15 K (kcal/mol): -1630.184923303