Molecule SMILES: OCC1CC(=N)OCO1
Rotational constants A, B, C (GHz): 3.63087, 1.06693, 0.8616
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1302.817
Zero-point vibrational energy (Hartree): 0.148812
Internal energy at 0 K (Hartree): -476.229606
Internal energy at 298.15 K (Hartree): -476.221191
Enthalpy at 298.15 K (Hartree): -476.220247
Free energy at 298.15 K (Hartree): -476.263024
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1704.120543719
Atomization energy at 298.15 K (kcal/mol): -1714.837142421
Atomization enthalpy at 298.15 K (kcal/mol): -1724.913054434
Atomization free energy at 298.15 K (kcal/mol): -1581.7010679271