Molecule SMILES: COC1COC(=N)C=C1
Rotational constants A, B, C (GHz): 4.65683, 0.98848, 0.84749
Dipole moment mu (Debye): 3.345
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1347.9577
Zero-point vibrational energy (Hartree): 0.148196
Internal energy at 0 K (Hartree): -439.08973
Internal energy at 298.15 K (Hartree): -439.081194
Enthalpy at 298.15 K (Hartree): -439.08025
Free energy at 298.15 K (Hartree): -439.123327
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1753.022947598
Atomization energy at 298.15 K (kcal/mol): -1763.66424522
Atomization enthalpy at 298.15 K (kcal/mol): -1773.740157233
Atomization free energy at 298.15 K (kcal/mol): -1630.9718195891