Molecule SMILES: OCC12CN1CC21CN1
Rotational constants A, B, C (GHz): 2.06031, 1.87721, 1.27019
Dipole moment mu (Debye): 2.087
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1056.2524
Zero-point vibrational energy (Hartree): 0.160043
Internal energy at 0 K (Hartree): -419.123558
Internal energy at 298.15 K (Hartree): -419.115313
Enthalpy at 298.15 K (Hartree): -419.114369
Free energy at 298.15 K (Hartree): -419.156274
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1761.979383555
Atomization energy at 298.15 K (kcal/mol): -1773.69183904
Atomization enthalpy at 298.15 K (kcal/mol): -1784.360747058
Atomization free energy at 298.15 K (kcal/mol): -1632.637855984