Molecule SMILES: CN1CC2OCC1C2O
Rotational constants A, B, C (GHz): 2.18665, 1.89094, 1.46609
Dipole moment mu (Debye): 2.1022
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1000.094
Zero-point vibrational energy (Hartree): 0.173376
Internal energy at 0 K (Hartree): -440.271494
Internal energy at 298.15 K (Hartree): -440.263817
Enthalpy at 298.15 K (Hartree): -440.262872
Free energy at 298.15 K (Hartree): -440.303205
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1866.7388735601
Atomization energy at 298.15 K (kcal/mol): -1879.696306901
Atomization enthalpy at 298.15 K (kcal/mol): -1890.957583415
Atomization free energy at 298.15 K (kcal/mol): -1730.133301805