Molecule SMILES: OCC12N(C)C3C1NC23
Rotational constants A, B, C (GHz): 2.52174, 1.74658, 1.2398
Dipole moment mu (Debye): 2.9299
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1046.709
Zero-point vibrational energy (Hartree): 0.159289
Internal energy at 0 K (Hartree): -419.076229
Internal energy at 298.15 K (Hartree): -419.068103
Enthalpy at 298.15 K (Hartree): -419.067159
Free energy at 298.15 K (Hartree): -419.108854
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1732.2800100941
Atomization energy at 298.15 K (kcal/mol): -1744.0671391501
Atomization enthalpy at 298.15 K (kcal/mol): -1754.736047168
Atomization free energy at 298.15 K (kcal/mol): -1602.881379204