Molecule SMILES: C1CNCC(=O)COC1
Rotational constants A, B, C (GHz): 2.08901, 1.67654, 1.14247
Dipole moment mu (Debye): 3.9663
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1130.6733
Zero-point vibrational energy (Hartree): 0.17261
Internal energy at 0 K (Hartree): -440.280149
Internal energy at 298.15 K (Hartree): -440.271648
Enthalpy at 298.15 K (Hartree): -440.270704
Free energy at 298.15 K (Hartree): -440.3136
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1872.169963955
Atomization energy at 298.15 K (kcal/mol): -1884.61032988
Atomization enthalpy at 298.15 K (kcal/mol): -1895.872233903
Atomization free energy at 298.15 K (kcal/mol): -1736.65625786