Molecule SMILES: CCOCC1=NCCO1
Rotational constants A, B, C (GHz): 4.82309, 0.73771, 0.68422
Dipole moment mu (Debye): 0.9662
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1715.9545
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -440.293516
Internal energy at 298.15 K (Hartree): -440.283877
Enthalpy at 298.15 K (Hartree): -440.282933
Free energy at 298.15 K (Hartree): -440.329766
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1880.5578767581
Atomization energy at 298.15 K (kcal/mol): -1892.2841374411
Atomization enthalpy at 298.15 K (kcal/mol): -1903.546041464
Atomization free energy at 298.15 K (kcal/mol): -1746.800568354