Molecule SMILES: OCC12CN3C1CCC23
Rotational constants A, B, C (GHz): 2.81569, 1.48617, 1.28732
Dipole moment mu (Debye): 2.8865
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1070.8562
Zero-point vibrational energy (Hartree): 0.172902
Internal energy at 0 K (Hartree): -403.0834
Internal energy at 298.15 K (Hartree): -403.075566
Enthalpy at 298.15 K (Hartree): -403.074622
Free energy at 298.15 K (Hartree): -403.115875
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1885.384048477
Atomization energy at 298.15 K (kcal/mol): -1898.243590414
Atomization enthalpy at 298.15 K (kcal/mol): -1909.505494437
Atomization free energy at 298.15 K (kcal/mol): -1749.51391727