Molecule SMILES: CN1CC12COC2
Rotational constants A, B, C (GHz): 5.37196, 2.07692, 1.85359
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 737.8818
Zero-point vibrational energy (Hartree): 0.136413
Internal energy at 0 K (Hartree): -325.715372
Internal energy at 298.15 K (Hartree): -325.708476
Enthalpy at 298.15 K (Hartree): -325.707532
Free energy at 298.15 K (Hartree): -325.746141
Heat capacity at 298.15 K (cal/mol K): 25.259
Atomization energy at 0 K (kcal/mol): -1462.481888035
Atomization energy at 298.15 K (kcal/mol): -1472.37456742
Atomization enthalpy at 298.15 K (kcal/mol): -1481.265742441
Atomization free energy at 298.15 K (kcal/mol): -1357.166425056