Molecule SMILES: OCC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.54156, 1.28003, 1.18199
Dipole moment mu (Debye): 0.9841
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1089.2995
Zero-point vibrational energy (Hartree): 0.149103
Internal energy at 0 K (Hartree): -438.999818
Internal energy at 298.15 K (Hartree): -438.992396
Enthalpy at 298.15 K (Hartree): -438.991452
Free energy at 298.15 K (Hartree): -439.031807
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1696.6023583901
Atomization energy at 298.15 K (kcal/mol): -1707.942701038
Atomization enthalpy at 298.15 K (kcal/mol): -1718.018613051
Atomization free energy at 298.15 K (kcal/mol): -1573.542195909