Molecule SMILES: OCC12OC3CC1NC23
Rotational constants A, B, C (GHz): 3.04531, 1.54581, 1.399
Dipole moment mu (Debye): 2.3789
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 986.1565
Zero-point vibrational energy (Hartree): 0.149768
Internal energy at 0 K (Hartree): -439.023367
Internal energy at 298.15 K (Hartree): -439.01619
Enthalpy at 298.15 K (Hartree): -439.015245
Free energy at 298.15 K (Hartree): -439.055144
Heat capacity at 298.15 K (cal/mol K): 28.83
Atomization energy at 0 K (kcal/mol): -1711.3795678311
Atomization energy at 298.15 K (kcal/mol): -1722.873650184
Atomization enthalpy at 298.15 K (kcal/mol): -1732.948934688
Atomization free energy at 298.15 K (kcal/mol): -1588.186373442