Molecule SMILES: CCOC(=N)COC=N
Rotational constants A, B, C (GHz): 5.46924, 0.63725, 0.6106
Dipole moment mu (Debye): 3.5163
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1853.538
Zero-point vibrational energy (Hartree): 0.157477
Internal energy at 0 K (Hartree): -456.34809
Internal energy at 298.15 K (Hartree): -456.33782
Enthalpy at 298.15 K (Hartree): -456.336876
Free energy at 298.15 K (Hartree): -456.385188
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1766.1993815801
Atomization energy at 298.15 K (kcal/mol): -1776.6405038311
Atomization enthalpy at 298.15 K (kcal/mol): -1787.3094118491
Atomization free energy at 298.15 K (kcal/mol): -1639.351574775