Molecule SMILES: CCCOC(=NCC)C
Rotational constants A, B, C (GHz): 2.74763, 0.70888, 0.58729
Dipole moment mu (Debye): 0.7254
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 2018.4741
Zero-point vibrational energy (Hartree): 0.214313
Internal energy at 0 K (Hartree): -405.570312
Internal energy at 298.15 K (Hartree): -405.558486
Enthalpy at 298.15 K (Hartree): -405.557542
Free energy at 298.15 K (Hartree): -405.609662
Heat capacity at 298.15 K (cal/mol K): 40.647
Atomization energy at 0 K (kcal/mol): -2190.2404708571
Atomization energy at 298.15 K (kcal/mol): -2204.1492078421
Atomization enthalpy at 298.15 K (kcal/mol): -2217.783095885
Atomization free energy at 298.15 K (kcal/mol): -2031.942540481