Molecule SMILES: CN1CC2(O)COCC12
Rotational constants A, B, C (GHz): 2.50929, 1.56663, 1.18802
Dipole moment mu (Debye): 0.935
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1108.7587
Zero-point vibrational energy (Hartree): 0.171303
Internal energy at 0 K (Hartree): -440.256037
Internal energy at 298.15 K (Hartree): -440.247595
Enthalpy at 298.15 K (Hartree): -440.246651
Free energy at 298.15 K (Hartree): -440.288772
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1857.039466947
Atomization energy at 298.15 K (kcal/mol): -1869.516855903
Atomization enthalpy at 298.15 K (kcal/mol): -1880.778759926
Atomization free energy at 298.15 K (kcal/mol): -1721.076464408