Molecule SMILES: CCOC=NCCOC
Rotational constants A, B, C (GHz): 9.20369, 0.42801, 0.4261
Dipole moment mu (Debye): 2.4047
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 2627.2494
Zero-point vibrational energy (Hartree): 0.190917
Internal energy at 0 K (Hartree): -441.468053
Internal energy at 298.15 K (Hartree): -441.456561
Enthalpy at 298.15 K (Hartree): -441.455617
Free energy at 298.15 K (Hartree): -441.507514
Heat capacity at 298.15 K (cal/mol K): 38.152
Atomization energy at 0 K (kcal/mol): -1989.738795177
Atomization energy at 298.15 K (kcal/mol): -2002.0793871711
Atomization enthalpy at 298.15 K (kcal/mol): -2014.527283204
Atomization free energy at 298.15 K (kcal/mol): -1844.6254564001