Molecule SMILES: OCCC1NC2COC12
Rotational constants A, B, C (GHz): 3.78288, 0.89046, 0.83743
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1431.6306
Zero-point vibrational energy (Hartree): 0.171535
Internal energy at 0 K (Hartree): -440.223818
Internal energy at 298.15 K (Hartree): -440.215085
Enthalpy at 298.15 K (Hartree): -440.214141
Free energy at 298.15 K (Hartree): -440.257919
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1836.821754476
Atomization energy at 298.15 K (kcal/mol): -1849.1165383131
Atomization enthalpy at 298.15 K (kcal/mol): -1860.378442336
Atomization free energy at 298.15 K (kcal/mol): -1701.7159292311