Molecule SMILES: OCC12C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.287, 1.62352, 1.43601
Dipole moment mu (Debye): 1.3223
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 926.9805
Zero-point vibrational energy (Hartree): 0.125263
Internal energy at 0 K (Hartree): -437.778294
Internal energy at 298.15 K (Hartree): -437.771519
Enthalpy at 298.15 K (Hartree): -437.770575
Free energy at 298.15 K (Hartree): -437.809708
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1557.9366745881
Atomization energy at 298.15 K (kcal/mol): -1567.905910071
Atomization enthalpy at 298.15 K (kcal/mol): -1576.795830074
Atomization free energy at 298.15 K (kcal/mol): -1447.886656204