Molecule SMILES: OCC1CC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.81345, 1.16621, 1.00252
Dipole moment mu (Debye): 3.7862
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1250.4235
Zero-point vibrational energy (Hartree): 0.170855
Internal energy at 0 K (Hartree): -440.234942
Internal energy at 298.15 K (Hartree): -440.225866
Enthalpy at 298.15 K (Hartree): -440.224921
Free energy at 298.15 K (Hartree): -440.268919
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1843.8021645921
Atomization energy at 298.15 K (kcal/mol): -1855.881712842
Atomization enthalpy at 298.15 K (kcal/mol): -1867.142989356
Atomization free energy at 298.15 K (kcal/mol): -1708.6185282311