Molecule SMILES: CCOCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.55039, 0.77478, 0.74601
Dipole moment mu (Debye): 2.6247
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1635.5342
Zero-point vibrational energy (Hartree): 0.194079
Internal energy at 0 K (Hartree): -404.260303
Internal energy at 298.15 K (Hartree): -404.251083
Enthalpy at 298.15 K (Hartree): -404.250139
Free energy at 298.15 K (Hartree): -404.295509
Heat capacity at 298.15 K (cal/mol K): 33.93
Atomization energy at 0 K (kcal/mol): -1996.0496531901
Atomization energy at 298.15 K (kcal/mol): -2009.816573141
Atomization enthalpy at 298.15 K (kcal/mol): -2022.264469174
Atomization free energy at 298.15 K (kcal/mol): -1848.52228729