Molecule SMILES: OCC12NC1CC1OC21
Rotational constants A, B, C (GHz): 3.07957, 1.41056, 1.18301
Dipole moment mu (Debye): 2.9286
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1075.904
Zero-point vibrational energy (Hartree): 0.148466
Internal energy at 0 K (Hartree): -439.033408
Internal energy at 298.15 K (Hartree): -439.025658
Enthalpy at 298.15 K (Hartree): -439.024714
Free energy at 298.15 K (Hartree): -439.065655
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1717.6803857001
Atomization energy at 298.15 K (kcal/mol): -1728.814905396
Atomization enthalpy at 298.15 K (kcal/mol): -1738.890817409
Atomization free energy at 298.15 K (kcal/mol): -1594.782120541