Molecule SMILES: C1COC1=NCCCO
Rotational constants A, B, C (GHz): 5.85261, 0.56055, 0.54356
Dipole moment mu (Debye): 2.2884
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 2042.9833
Zero-point vibrational energy (Hartree): 0.170042
Internal energy at 0 K (Hartree): -440.271481
Internal energy at 298.15 K (Hartree): -440.261561
Enthalpy at 298.15 K (Hartree): -440.260616
Free energy at 298.15 K (Hartree): -440.308361
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1866.730715943
Atomization energy at 298.15 K (kcal/mol): -1878.280646597
Atomization enthalpy at 298.15 K (kcal/mol): -1889.541923111
Atomization free energy at 298.15 K (kcal/mol): -1733.368738209