Molecule SMILES: CCOC=NCCO
Rotational constants A, B, C (GHz): 7.13905, 0.67338, 0.63972
Dipole moment mu (Debye): 4.6471
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1772.599
Zero-point vibrational energy (Hartree): 0.163549
Internal energy at 0 K (Hartree): -402.193193
Internal energy at 298.15 K (Hartree): -402.183457
Enthalpy at 298.15 K (Hartree): -402.182513
Free energy at 298.15 K (Hartree): -402.2294
Heat capacity at 298.15 K (cal/mol K): 33.127
Atomization energy at 0 K (kcal/mol): -1721.452342299
Atomization energy at 298.15 K (kcal/mol): -1732.228554356
Atomization enthalpy at 298.15 K (kcal/mol): -1742.898089883
Atomization free energy at 298.15 K (kcal/mol): -1596.795169413