Molecule SMILES: OCC12CN1CCOC2
Rotational constants A, B, C (GHz): 3.05453, 1.28483, 1.07686
Dipole moment mu (Debye): 1.1269
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1173.4897
Zero-point vibrational energy (Hartree): 0.172373
Internal energy at 0 K (Hartree): -440.247044
Internal energy at 298.15 K (Hartree): -440.238649
Enthalpy at 298.15 K (Hartree): -440.237705
Free energy at 298.15 K (Hartree): -440.280066
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1851.3962785101
Atomization energy at 298.15 K (kcal/mol): -1863.903160389
Atomization enthalpy at 298.15 K (kcal/mol): -1875.165064412
Atomization free energy at 298.15 K (kcal/mol): -1715.613371054