Molecule SMILES: CN1CC2OC(C1)C2O
Rotational constants A, B, C (GHz): 2.54046, 1.55592, 1.42498
Dipole moment mu (Debye): 2.3732
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1039.4513
Zero-point vibrational energy (Hartree): 0.171914
Internal energy at 0 K (Hartree): -440.249107
Internal energy at 298.15 K (Hartree): -440.240832
Enthalpy at 298.15 K (Hartree): -440.239887
Free energy at 298.15 K (Hartree): -440.281711
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1852.690829577
Atomization energy at 298.15 K (kcal/mol): -1865.273012536
Atomization enthalpy at 298.15 K (kcal/mol): -1876.53428905
Atomization free energy at 298.15 K (kcal/mol): -1716.645623359