Molecule SMILES: OCCC1CCOC=N1
Rotational constants A, B, C (GHz): 4.41445, 0.80505, 0.7141
Dipole moment mu (Debye): 2.429
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1566.5392
Zero-point vibrational energy (Hartree): 0.172249
Internal energy at 0 K (Hartree): -440.294916
Internal energy at 298.15 K (Hartree): -440.28591
Enthalpy at 298.15 K (Hartree): -440.284966
Free energy at 298.15 K (Hartree): -440.32935
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -1881.4363893581
Atomization energy at 298.15 K (kcal/mol): -1893.5598632381
Atomization enthalpy at 298.15 K (kcal/mol): -1904.821767261
Atomization free energy at 298.15 K (kcal/mol): -1746.5395246101